From 617047e607fa6f71c508219af260f47fd6c0ba68 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 23 Jul 2020 15:27:07 +0200 Subject: [PATCH 01/24] Add fromXLSToLaTeX format --- tools/lib/formats/default/__init__.py | 3 +- .../formats/default/fromXLSToLaTeXHandler.py | 117 ++++++++++++++++++ 2 files changed, 119 insertions(+), 1 deletion(-) create mode 100644 tools/lib/formats/default/fromXLSToLaTeXHandler.py diff --git a/tools/lib/formats/default/__init__.py b/tools/lib/formats/default/__init__.py index a8ff9ea6..c6d89bdf 100644 --- a/tools/lib/formats/default/__init__.py +++ b/tools/lib/formats/default/__init__.py @@ -3,4 +3,5 @@ from .columnHandler import columnHandler from .doubleColumnHandler import doubleColumnHandler from .TBEHandler import TBEHandler from .doubleTBEHandler import doubleTBEHandler -from .exoticColumnHandler import exoticColumnHandler \ No newline at end of file +from .exoticColumnHandler import exoticColumnHandler +from .fromXLSToLaTeXHandler import fromXLSToLaTeXHandler \ No newline at end of file diff --git a/tools/lib/formats/default/fromXLSToLaTeXHandler.py b/tools/lib/formats/default/fromXLSToLaTeXHandler.py new file mode 100644 index 00000000..793305de --- /dev/null +++ b/tools/lib/formats/default/fromXLSToLaTeXHandler.py @@ -0,0 +1,117 @@ +from .. import * +from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,getSubtablesRange,state +from ...utils import getValFromCell +from TexSoup import TexSoup,TexNode +from ...LaTeX import newCommand +import numpy as np +import json +import itertools +def GetTypeFromAcronym(acronym): + if acronym=="npi": + return r"n \rightarrow \pi^\star" + elif acronym=="ppi": + return r"\pi \rightarrow \pi^\star" + elif acronym=="n3s": + return r"n \rightarrow 3s" + elif acronym=="dou": + return "double" + elif "p3p": + return r"\pi \rightarrow 3p" + elif acronym=="non-d": + return None + else: + raise ValueError("acronym not recognised") +def GetMathState(statestr,datatype=DataType.ABS,VR=None,typeAcronym=None,Soup=True): + resultstr=statestr + fulltype=[] + if datatype==DataType.FLUO: + resultstr+=r"[\mathrm{F}]" + if VR!=None: + fulltype.append(r"\mathrm{"+VR+"}") + if typeAcronym!=None: + _type=GetTypeFromAcronym(typeAcronym) + if _type!=None: + fulltype.append(_type) + if len(fulltype)>0: + resultstr+=" ("+";".join(fulltype)+")" + resultstr="$"+resultstr+"$" + if Soup: + return TexSoup(resultstr) + else: + return resultstr + +@formatName("fromXLSToLaTeX") +class fromXLSToLaTeXHandler(formatHandlerBase): + def readFromTable(self,table): + datalist=list() + subtablesRange=getSubtablesRange(table,firstindex=1,column=1) + for myrange in subtablesRange: + valDic=dict() + mymolecule=str(table[myrange[0],1]) + initialState=self.TexOps.initialStates[mymolecule] + for col in itertools.chain(range(8,11), range(14,np.size(table,1))): + col=table[:,col] + basis="aug-cc-pVTZ" + mymethcell=list(col[0]) + if len(mymethcell)==0: + continue + if isinstance(mymethcell[0],TexNode) and mymethcell[0].name=="$": + kindSoup=TexSoup("".join(list(mymethcell[0].expr.all))) + newCommand.runAll(kindSoup,self.commands) + kind=str(kindSoup) + methodnameSoup=TexSoup(mymethcell[1].value) + newCommand.runAll(methodnameSoup,self.commands) + methodname=str(methodnameSoup) + else: + kind="" + methtex=col[0] + newCommand.runAll(methtex,self.commands) + methodname=str(methtex) + mymethod=method(methodname,basis) + methkey=json.dumps(mymethod.__dict__) + mathstates=[GetMathState(str(table[i,4]),VR=str(table[i,6]),typeAcronym=str(table[i,7]),Soup=True) for i in myrange] + finsts=dataFileBase.convertState(mathstates,initialState,default=self.TexOps.defaultType,commands=self.commands) + for index,cell in enumerate(col[myrange]): + if str(cell)!="": + val=str(cell) + safedat=str(table[index+myrange[0],12]) + if safedat=="Y": + unsafe=False + elif safedat=="N": + unsafe=True + else: + ValueError("Safe value error") + finst=finsts[index] + dt=finst[1] + if dt in valDic: + dtDic=valDic[dt] + else: + dtDic=dict() + valDic[dt]=dtDic + if not methkey in dtDic: + dtDic[methkey]=dict() + dataDic=dtDic[methkey] + exkey=(json.dumps(finst[0].__dict__,),finst[2]) + if not exkey in dataDic: + dataDic[exkey]=dict() + if kind=='': + dataDic[exkey][kind]=(val,unsafe) + else: + dataDic[exkey][kind]=val + #data.excitations.append(excitationValue(initialState,finst[0],val,type=finst[2])) + for dt,methdic in valDic.items(): + for methstring,exdic in methdic.items(): + data=datafileSelector(dt)() + data.molecule=mymolecule + methdic=json.loads(methstring) + data.method=method(methdic["name"],methdic["basis"]) + for exstr,values in exdic.items(): + stDict=json.loads(exstr[0]) + ty=exstr[1] + st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"]) + T1=values["\\%T_1"] if "\\%T_1" in values else None + oF= values["f"] if "f" in values else None + val,unsafe=values[""] + data.excitations.append(excitationValue(initialState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF)) + datalist.append(data) + return datalist \ No newline at end of file From 44067faff4b71059358657f69d9bd4898857fbd1 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 23 Jul 2020 15:32:17 +0200 Subject: [PATCH 02/24] Add example for fromXLSToLaTex format --- docs/examples/fromXLSToLaTeX.tex | 111 +++++++++++++++++++++++++++++++ 1 file changed, 111 insertions(+) create mode 100644 docs/examples/fromXLSToLaTeX.tex diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex new file mode 100644 index 00000000..9cd61441 --- /dev/null +++ b/docs/examples/fromXLSToLaTeX.tex @@ -0,0 +1,111 @@ +\begin{dfbOptions} + \format{fromXLSToLaTeX} + \initialState[Aza-naphthalene]{^1A_g} + \initialState[Benzoquinone]{^1A_g} + \initialState[Hexatriene]{^1A_g} + \initialState[Naphthalene]{^1A_g} + \initialState[Nitroxyl]{^1A^\prime} + \initialState[Thioacrolein]{^1A^\prime} +\end{dfbOptions} + +\begin{tabular} + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ + 1 & Aza-naphthalene & 10 & 710 & ^1B_{3g} & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 & & 0.22 & -0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & -0.09 & 0.10 & 0.00 & & 0.22 & 0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & 0.09 & 0.10 & 0.00 \\ + 2 & & 10 & 710 & ^1B_{2u} & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & -0.19 & 0.13 & -0.20 & -0.04 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & 0.19 & 0.13 & 0.20 & 0.04 \\ + 3 & & 10 & 710 & ^1B_{1u} & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 \\ + 4 & & 10 & 710 & ^1B_{2g}   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 & & 0.21 & -0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & -0.09 & 0.23 & 0.07 & & 0.21 & 0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & 0.09 & 0.23 & 0.07 \\ + 5 & & 10 & 710 & ^1B_{2g}   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 & & 0.24 & -0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & -0.02 & 0.27 & 0.13 & & 0.24 & 0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & 0.02 & 0.27 & 0.13 \\ + 6 & & 10 & 710 & ^1B_{1u} & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 7 & & 10 & 710 & ^1A_u & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & -0.01 & 0.07 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & 0.01 & 0.07 \\ + 8 & & 10 & 710 & ^1B_{3u} & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 9 & & 10 & 710 & ^1A_g & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & -0.16 & 0.16 & -0.13 & 0.01 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & 0.16 & 0.16 & 0.13 & 0.01 \\ + 10 & & 10 & 710 & ^1A_u & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 & & -0.02 & -0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & -0.08 & 0.34 & 0.13 & & 0.02 & 0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & 0.08 & 0.34 & 0.13 \\ + 11 & & 10 & 710 & ^1A_g & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 12 & & 10 & 710 & ^3B_{3g}   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 13 & & 10 & 710 & ^3B_{2u} & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 14 & & 10 & 710 & ^3B_{3u} & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 15 & & 10 & 710 & ^3B_{1u} & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 16 & & 10 & 710 & ^3B_{2g} & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 17 & & 10 & 710 & ^3B_{2g} & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 18 & & 10 & 710 & ^3B_{3u} & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 19 & & 10 & 710 & ^3A_u & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 20 & Benzoquinone & 8 & 710 & ^1B_{1g}   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & -0.03 & 0.37 & 0.48 & 0.33 & 0.13 & -0.10 & 0.09 & -0.01 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & 0.03 & 0.37 & 0.48 & 0.33 & 0.13 & 0.10 & 0.09 & 0.01 \\ + 21 & & 8 & 710 & ^1A_u & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & -0.02 & 0.35 & 0.49 & 0.34 & 0.10 & -0.12 & 0.16 & 0.02 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & 0.02 & 0.35 & 0.49 & 0.34 & 0.10 & 0.12 & 0.16 & 0.02 \\ + 22 & & 8 & 710 & ^1A_g & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 23 & & 8 & 710 & ^1B_{3g}   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 24 & & 8 & 710 & ^1B_{1u}   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 25 & & 8 & 710 & ^1B_{3u}   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 26 & & 8 & 710 & ^1B_{2g}   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 & & 0.60 & -0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & -0.01 & 0.69 & 0.77 & 0.46 & 0.40 & -0.24 & -0.42 & -0.33 & & 0.60 & 0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & 0.01 & 0.69 & 0.77 & 0.46 & 0.40 & 0.24 & 0.42 & 0.33 \\ + 27 & & 8 & 710 & ^1A_u & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 28 & & 8 & 710 & ^1B_{1g}   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 29 & & 8 & 710 & ^1B_{2g}   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & -0.02 & 0.52 & 0.59 & 0.40 & 0.28 & -0.02 & -0.10 & -0.06 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & 0.02 & 0.52 & 0.59 & 0.40 & 0.28 & 0.02 & 0.10 & 0.06 \\ + 30 & & 8 & 710 & ^3B_{1g}   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 & & 0.16 & -0.07 & 0.32 & 0.06 & 0.20 & & & -0.02 & 0.35 & 0.45 & 0.28 & 0.13 & -0.16 & 0.05 & -0.06 & & 0.16 & 0.07 & 0.32 & 0.06 & 0.20 & & & 0.02 & 0.35 & 0.45 & 0.28 & 0.13 & 0.16 & 0.05 & 0.06 \\ + 31 & & 8 & 710 & ^3A_u & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 & & 0.19 & -0.04 & 0.33 & 0.09 & 0.22 & & & -0.01 & 0.34 & 0.47 & 0.30 & 0.11 & -0.17 & 0.13 & -0.02 & & 0.19 & 0.04 & 0.33 & 0.09 & 0.22 & & & 0.01 & 0.34 & 0.47 & 0.30 & 0.11 & 0.17 & 0.13 & 0.02 \\ + 32 & & 8 & 710 & ^3B_{1u}   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 & & 0.35 & 0.18 & 0.27 & -0.24 & -0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & -0.28 & -0.07 & & 0.35 & 0.18 & 0.27 & 0.24 & 0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & 0.28 & 0.07 \\ + 33 & & 8 & 710 & ^3B_{3g}   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 & & 0.26 & 0.09 & 0.20 & -0.22 & 0.00 & & & -0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & -0.34 & -0.12 & & 0.26 & 0.09 & 0.20 & 0.22 & 0.00 & & & 0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & 0.34 & 0.12 \\ + 34 & Cyclopentadienone & 6 & 56 & ^1A_2 & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 & & 0.02 & -0.08 & 0.21 & -0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & -0.03 & -0.23 & 0.07 & -0.08 & & 0.02 & 0.08 & 0.21 & 0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & 0.03 & 0.23 & 0.07 & 0.08 \\ + 35 & & 6 & 56 & ^1B_2 & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 & & 0.16 & 0.00 & 0.29 & -0.03 & 0.19 & 0.02 & 0.01 & -0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & -0.30 & -0.13 & & 0.16 & 0.00 & 0.29 & 0.03 & 0.19 & 0.02 & 0.01 & 0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & 0.30 & 0.13 \\ + 36 & & 6 & 56 & ^1B_1 & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 37 & & 6 & 56 & ^1A_1 & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 38 & & 6 & 56 & ^1A_1 & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 39 & & 6 & 56 & ^3B_2 & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? & & 0.21 & 0.05 & 0.14 & -0.18 & -0.01 & & & -0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & -0.32 & #NOM ? & & 0.21 & 0.05 & 0.14 & 0.18 & 0.01 & & & 0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & 0.32 & #NOM ? \\ + 40 & & 6 & 56 & ^3A_2 & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? & & 0.02 & -0.13 & 0.15 & -0.08 & 0.10 & & & -0.01 & 0.22 & 0.34 & 0.18 & 0.01 & -0.26 & 0.02 & #NOM ? & & 0.02 & 0.13 & 0.15 & 0.08 & 0.10 & & & 0.01 & 0.22 & 0.34 & 0.18 & 0.01 & 0.26 & 0.02 & #NOM ? \\ + 41 & & 6 & 56 & ^3A_1 & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? & & 0.23 & 0.12 & 0.12 & -0.24 & -0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & -0.03 & 0.08 & -0.30 & #NOM ? & & 0.23 & 0.12 & 0.12 & 0.24 & 0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & 0.03 & 0.08 & 0.30 & #NOM ? \\ + 42 & & 6 & 56 & ^3B_1 & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 43 & Cyclopentadienethione & 6 & 56 & ^1A_2 & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? & & 0.01 & 0.05 & -0.02 & -0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & -0.02 & -0.08 & -0.14 & #NOM ? & & 0.01 & 0.05 & 0.02 & 0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & 0.02 & 0.08 & 0.14 & #NOM ? \\ + 44 & & 6 & 56 & ^1B_2 & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & -0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & -0.42 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & 0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & 0.42 & #NOM ? \\ + 45 & & 6 & 56 & ^1B_1 & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 46 & & 6 & 56 & ^1A_1 & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & -0.02 & 0.06 & 0.20 & 0.15 & -0.12 & -0.11 & -0.42 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & 0.02 & 0.06 & 0.20 & 0.15 & 0.12 & 0.11 & 0.42 & #NOM ? \\ + 47 & & 6 & 56 & ^1A_1 & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 48 & & 6 & 56 & ^3A_2 & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? & & -0.04 & -0.06 & -0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & -0.16 & -0.15 & #NOM ? & & 0.04 & 0.06 & 0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & 0.16 & 0.15 & #NOM ? \\ + 49 & & 6 & 56 & ^3B_2 & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? & & 0.27 & 0.09 & 0.19 & -0.10 & -0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & -0.36 & #NOM ? & & 0.27 & 0.09 & 0.19 & 0.10 & 0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & 0.36 & #NOM ? \\ + 50 & & 6 & 56 & ^3A_1 & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? & & 0.16 & 0.09 & 0.03 & -0.25 & -0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & -0.03 & 0.04 & -0.33 & #NOM ? & & 0.16 & 0.09 & 0.03 & 0.25 & 0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & 0.03 & 0.04 & 0.33 & #NOM ? \\ + 51 & & 6 & 56 & ^3B_1 & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 52 & Hexatriene & 6 & 56 & ^1B_u   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 & & -0.06 & -0.16 & 0.04 & & 0.10 & -0.04 & -0.01 & -0.03 & 0.03 & 0.08 & 0.00 & -0.14 & -0.21 & -0.25 & -0.23 & & 0.06 & 0.16 & 0.04 & & 0.10 & 0.04 & 0.01 & 0.03 & 0.03 & 0.08 & 0.00 & 0.14 & 0.21 & 0.25 & 0.23 \\ + 53 & & 6 & 56 & ^1A_g & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 54 & & 6 & 56 & ^1A_u   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 & & 0.01 & -0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & -0.01 & 0.24 & 0.19 & 0.09 & 0.14 & -0.02 & -0.24 & -0.13 & & 0.01 & 0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & 0.01 & 0.24 & 0.19 & 0.09 & 0.14 & 0.02 & 0.24 & 0.13 \\ + 55 & & 6 & 56 & ^1B_g & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 & & 0.00 & -0.10 & 0.15 & 0.07 & 0.06 & -0.01 & 0.00 & -0.08 & 0.26 & 0.22 & 0.11 & 0.16 & -0.03 & -0.24 & -0.14 & & 0.00 & 0.10 & 0.15 & 0.07 & 0.06 & 0.01 & 0.00 & 0.08 & 0.26 & 0.22 & 0.11 & 0.16 & 0.03 & 0.24 & 0.14 \\ + 56 & & 6 & 56 & ^1B_u   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 & & 0.25 & 0.11 & 0.10 & -0.20 & -0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & -0.29 & -0.08 & & 0.25 & 0.11 & 0.10 & 0.20 & 0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & 0.29 & 0.08 \\ + 57 & & 6 & 56 & ^1A_g & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 & & 0.17 & 0.10 & 0.00 & -0.10 & -0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & -0.04 & 0.09 & -0.29 & -0.10 & & 0.17 & 0.10 & 0.00 & 0.10 & 0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & 0.04 & 0.09 & 0.29 & 0.10 \\ + 58 & Maleimide & 7 & 710 & ^1B_1   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? & & 0.06 & -0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & -0.02 & 0.24 & 0.39 & 0.23 & -0.02 & -0.26 & 0.27 & #NOM ? & & 0.06 & 0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & 0.02 & 0.24 & 0.39 & 0.23 & 0.02 & 0.26 & 0.27 & #NOM ? \\ + 59 & & 7 & 710 & ^1A_2 & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & -0.01 & 0.22 & 0.40 & 0.28 & -0.03 & -0.19 & 0.24 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & 0.01 & 0.22 & 0.40 & 0.28 & 0.03 & 0.19 & 0.24 & #NOM ? \\ + 60 & & 7 & 710 & ^1B_2   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? & & 0.50 & -0.02 & 0.43 & -0.04 & 0.27 & 0.05 & 0.06 & -0.03 & 0.31 & 0.35 & 0.22 & 0.06 & -0.07 & -0.01 & #NOM ? & & 0.50 & 0.02 & 0.43 & 0.04 & 0.27 & 0.05 & 0.06 & 0.03 & 0.31 & 0.35 & 0.22 & 0.06 & 0.07 & 0.01 & #NOM ? \\ + 61 & & 7 & 710 & ^1B_2   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? & & -0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & -0.03 & 0.19 & 0.31 & 0.22 & -0.03 & -0.10 & -0.01 & #NOM ? & & 0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & 0.03 & 0.19 & 0.31 & 0.22 & 0.03 & 0.10 & 0.01 & #NOM ? \\ + 62 & & 7 & 710 & ^1B_2   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? & & -0.55 & -0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & -0.01 & 0.19 & 0.21 & -0.03 & -0.01 & -0.49 & 0.60 & #NOM ? & & 0.55 & 0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & 0.01 & 0.19 & 0.21 & 0.03 & 0.01 & 0.49 & 0.60 & #NOM ? \\ + 63 & & 7 & 710 & ^3B_1   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? & & 0.10 & -0.12 & 0.30 & -0.04 & 0.21 & & & -0.01 & 0.28 & 0.42 & 0.24 & 0.04 & -0.26 & -0.11 & #NOM ? & & 0.10 & 0.12 & 0.30 & 0.04 & 0.21 & & & 0.01 & 0.28 & 0.42 & 0.24 & 0.04 & 0.26 & 0.11 & #NOM ? \\ + 64 & & 7 & 710 & ^3B_2  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? & & 0.24 & 0.11 & 0.14 & -0.34 & -0.03 & & & -0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? & & 0.24 & 0.11 & 0.14 & 0.34 & 0.03 & & & 0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? \\ + 65 & & 7 & 710 & ^3B_2  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & -0.01 & -0.04 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & 0.01 & 0.04 & #NOM ? \\ + 66 & & 7 & 710 & ^3A_2 & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? & & 0.12 & -0.05 & 0.26 & -0.06 & 0.19 & & & -0.01 & 0.23 & 0.39 & 0.25 & 0.00 & -0.24 & 0.18 & #NOM ? & & 0.12 & 0.05 & 0.26 & 0.06 & 0.19 & & & 0.01 & 0.23 & 0.39 & 0.25 & 0.00 & 0.24 & 0.18 & #NOM ? \\ + 67 & Naphthalene & 10 & 710 & ^1B_{3u}   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & -0.14 & 0.19 & -0.08 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & 0.14 & 0.19 & 0.08 & #NOM ? \\ + 68 & & 10 & 710 & ^1B_{2u}   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? & & 0.25 & -0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & -0.03 & 0.03 & 0.06 & 0.02 & -0.16 & -0.09 & -0.14 & #NOM ? & & 0.25 & 0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & 0.03 & 0.03 & 0.06 & 0.02 & 0.16 & 0.09 & 0.14 & #NOM ? \\ + 69 & & 10 & 710 & ^1A_u & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? & & 0.02 & -0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & -0.02 & 0.16 & 0.10 & 0.04 & 0.04 & -0.03 & -0.16 & #NOM ? & & 0.02 & 0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & 0.02 & 0.16 & 0.10 & 0.04 & 0.04 & 0.03 & 0.16 & #NOM ? \\ + 70 & & 10 & 710 & ^1B_{1g}   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & -0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & -0.04 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & 0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & 0.04 & #NOM ? \\ + 71 & & 10 & 710 & ^1A_g & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 72 & & 10 & 710 & ^1B_{3g}   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? & & 0.00 & -0.10 & 0.34 & & 0.07 & 0.01 & -0.01 & -0.03 & 0.16 & 0.11 & 0.04 & 0.04 & -0.04 & -0.15 & #NOM ? & & 0.00 & 0.10 & 0.34 & & 0.07 & 0.01 & 0.01 & 0.03 & 0.16 & 0.11 & 0.04 & 0.04 & 0.04 & 0.15 & #NOM ? \\ + 73 & & 10 & 710 & ^1B_{2g}   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? & & -0.05 & -0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & -0.02 & 0.22 & 0.06 & -0.01 & 0.01 & -0.09 & -0.20 & #NOM ? & & 0.05 & 0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & 0.02 & 0.22 & 0.06 & 0.01 & 0.01 & 0.09 & 0.20 & #NOM ? \\ + 74 & & 10 & 710 & ^1B_{3u}   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 75 & & 10 & 710 & ^1B_{1u}   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? & & 0.09 & -0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & -0.01 & 0.11 & 0.04 & 0.01 & -0.02 & 0.00 & -0.14 & #NOM ? & & 0.09 & 0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & 0.01 & 0.11 & 0.04 & 0.01 & 0.02 & 0.00 & 0.14 & #NOM ? \\ + 76 & & 10 & 710 & ^1B_{2u}   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? & & -0.12 & -0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & -0.03 & 0.06 & 0.07 & 0.03 & -0.14 & -0.03 & -0.11 & #NOM ? & & 0.12 & 0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & 0.03 & 0.06 & 0.07 & 0.03 & 0.14 & 0.03 & 0.11 & #NOM ? \\ + 77 & & 10 & 710 & ^1B_{1g}   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & -0.02 & 0.18 & 0.17 & 0.12 & -0.03 & 0.04 & -0.09 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & 0.02 & 0.18 & 0.17 & 0.12 & 0.03 & 0.04 & 0.09 & #NOM ? \\ + 78 & & 10 & 710 & ^1A_g & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & \\ + 79 & & 10 & 710 & ^1B_{2u}   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 80 & & 10 & 710 & ^1B_{3u}   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 81 & & 10 & 710 & ^1B_{1g}   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 82 & & 10 & 710 & ^1B_{2u}   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 83 & & 10 & 710 & ^1B_{3u}   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 84 & & 10 & 710 & ^1A_g & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 85 & & 10 & 710 & ^1B_{1g}   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 86 & & 10 & 710 & ^1A_g & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 87 & Nitroxyl & 2 & 13 & ^1A^{\prime\prime}   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 & & 0.06 & 0.00 & 0.00 & -0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & -0.06 & -0.06 & -0.24 & -0.15 & & 0.06 & 0.00 & 0.00 & 0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & 0.06 & 0.06 & 0.24 & 0.15 \\ + 88 & & 2 & 13 & ^1A^\prime   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 89 & & 2 & 13 & ^1A^\prime   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? & & -0.46 & -0.55 & 0.06 & -0.01 & 0.03 & -0.02 & 0.02 & -0.01 & 0.00 & -0.02 & -0.20 & -0.18 & -0.54 & 0.15 & #NOM ? & & 0.46 & 0.55 & 0.06 & 0.01 & 0.03 & 0.02 & 0.02 & 0.01 & 0.00 & 0.02 & 0.20 & 0.18 & 0.54 & 0.15 & #NOM ? \\ + 90 & & 2 & 13 & ^3A^{\prime\prime}   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? & & 0.03 & -0.04 & -0.04 & -0.13 & -0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & -0.10 & -0.29 & #NOM ? & & 0.03 & 0.04 & 0.04 & 0.13 & 0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & 0.10 & 0.29 & #NOM ? \\ + 91 & & 2 & 13 & ^3A^\prime   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? & & 0.11 & -0.17 & 0.12 & -0.36 & -0.12 & & & -0.02 & -0.02 & 0.02 & 0.20 & -0.12 & -0.15 & -0.53 & #NOM ? & & 0.11 & 0.17 & 0.12 & 0.36 & 0.12 & & & 0.02 & 0.02 & 0.02 & 0.20 & 0.12 & 0.15 & 0.53 & #NOM ? \\ + 92 & Streptocyanine-C3 & 5 & 56 & ^1B_2   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? & & -0.06 & 0.10 & 0.11 & -0.41 & 0.12 & 0.00 & 0.03 & 0.00 & -0.11 & 0.05 & 0.07 & -0.33 & -0.11 & -0.06 & #NOM ? & & 0.06 & 0.10 & 0.11 & 0.41 & 0.12 & 0.00 & 0.03 & 0.00 & 0.11 & 0.05 & 0.07 & 0.33 & 0.11 & 0.06 & #NOM ? \\ + 93 & & 5 & 56 & ^3B_2   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? & & 0.18 & 0.13 & 0.08 & -0.13 & -0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & -0.21 & #NOM ? & & 0.18 & 0.13 & 0.08 & 0.13 & 0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & 0.21 & #NOM ? \\ + 94 & Streptocyanine-C5 & 7 & 710 & ^1B_2   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? & & -0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & -0.08 & 0.07 & 0.09 & -0.31 & -0.10 & -0.10 & #NOM ? & & 0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & 0.08 & 0.07 & 0.09 & 0.31 & 0.10 & 0.10 & #NOM ? \\ + 95 & & 7 & 710 & ^3B_2   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? & & 0.21 & 0.13 & 0.18 & -0.15 & -0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & -0.22 & #NOM ? & & 0.21 & 0.13 & 0.18 & 0.15 & 0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & 0.22 & #NOM ? \\ + 96 & Thioacrolein & 4 & 4 & ^1A^{\prime\prime}   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? & & 0.11 & 0.17 & -0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & -0.01 & 0.03 & -0.13 & #NOM ? & & 0.11 & 0.17 & 0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & 0.01 & 0.03 & 0.13 & #NOM ? \\ + 97 & & 4 & 4 & ^3A^{\prime\prime}   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? & & 0.05 & 0.05 & -0.13 & -0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & -0.06 & -0.14 & #NOM ? & & 0.05 & 0.05 & 0.13 & 0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & 0.06 & 0.14 & #NOM ? \\ + \end{tabular} + \ No newline at end of file From 514d5e419268018d649a2806710c31dc1d0851b2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 23 Jul 2020 17:27:44 +0200 Subject: [PATCH 03/24] Add QUEST#5 data --- .../aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 28 +++++++++++++++++ .../aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 28 +++++++++++++++++ .../abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 21 +++++++++++++ .../aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 21 +++++++++++++ .../abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 24 +++++++++++++++ .../abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 24 +++++++++++++++ .../abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 20 +++++++++++++ .../abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 23 ++++++++++++++ ...uinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 23 ++++++++++++++ ...nzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 23 ++++++++++++++ .../benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +++++++++++ .../abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat | 24 +++++++++++++++ ...clopentadienethione_ADC(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...opentadienethione_ADC(2.5)_aug-cc-pVTZ.dat | 16 ++++++++++ ...clopentadienethione_ADC(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../cyclopentadienethione_CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienethione_CC3_aug-cc-pVTZ.dat | 19 ++++++++++++ ...opentadienethione_CCCSDT-3_aug-cc-pVTZ.dat | 13 ++++++++ ...lopentadienethione_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...opentadienethione_CCSDR(3)_aug-cc-pVTZ.dat | 13 ++++++++ ...cyclopentadienethione_CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ ...clopentadienethione_CIS(D)_aug-cc-pVTZ.dat | 16 ++++++++++ ...lopentadienethione_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...thione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 16 ++++++++++ ...ienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 16 ++++++++++ ...lopentadienethione_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...entadienethione_STEOM-CCSD_aug-cc-pVTZ.dat | 15 ++++++++++ ...lopentadienethione_TBE(FC)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat | 19 ++++++++++++ ...cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat | 13 ++++++++ .../cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++++++++ ...cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat | 13 ++++++++ .../cyclopentadienone_CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...ienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 16 ++++++++++ ...ntadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 16 ++++++++++ .../cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...clopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat | 15 ++++++++++ .../cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 16 ++++++++++ .../data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ ...triene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 16 ++++++++++ ...hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat | 16 ++++++++++ .../data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat | 19 ++++++++++++ static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat | 19 ++++++++++++ static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat | 15 ++++++++++ .../abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat | 15 ++++++++++ .../data/abs/maleimide_CCSD_aug-cc-pVTZ.dat | 19 ++++++++++++ .../data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat | 19 ++++++++++++ ...eimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 19 ++++++++++++ .../maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat | 16 ++++++++++ .../abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat | 19 ++++++++++++ .../abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 29 ++++++++++++++++++ .../data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 22 ++++++++++++++ .../abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 22 ++++++++++++++ .../data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ ...aphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 30 +++++++++++++++++++ .../data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 15 ++++++++++ static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 14 +++++++++ static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 15 ++++++++++ .../abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 13 ++++++++ .../data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 12 ++++++++ static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 14 +++++++++ ...troxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 14 +++++++++ .../nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 14 +++++++++ .../abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 14 +++++++++ .../data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat | 15 ++++++++++ .../streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c3_CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...ine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 12 ++++++++ ...cyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...reptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat | 12 ++++++++ ...streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c5_CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...ine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 12 ++++++++ ...cyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++++ .../streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...reptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat | 11 +++++++ .../streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat | 12 ++++++++ .../data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat | 11 +++++++ .../abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat | 11 +++++++ .../abs/thioacrolein_CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ ...rolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 12 ++++++++ ...ioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat | 12 ++++++++ .../thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 12 ++++++++ .../abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat | 12 ++++++++ 170 files changed, 2938 insertions(+) create mode 100644 static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2ff98743 --- /dev/null +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8b022b41 --- /dev/null +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,28 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5df5a187 --- /dev/null +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,28 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ff7bbde --- /dev/null +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..095e075c --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bcc6d3ad --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..829ea999 --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,21 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab16785a --- /dev/null +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d38c6cf --- /dev/null +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4907b8c6 --- /dev/null +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32380691 --- /dev/null +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3c6b6ed1 --- /dev/null +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dbab65c --- /dev/null +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2bd55c88 --- /dev/null +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1df2faa1 --- /dev/null +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc78b9f7 --- /dev/null +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..210cb1ec --- /dev/null +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,20 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..754e17dd --- /dev/null +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2783a873 --- /dev/null +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5525bc4 --- /dev/null +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..138c6537 --- /dev/null +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc3245f5 --- /dev/null +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7ddceacf --- /dev/null +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9f4b3f17 --- /dev/null +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27e9ec22 --- /dev/null +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,23 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b001e4b3 --- /dev/null +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b24fcd04 --- /dev/null +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,24 @@ +# Molecule : Benzoquinone +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false + 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false + 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false + 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false + 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false + 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false + 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false + 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8dfd2c90 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b22a751a --- /dev/null +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f24f1f00 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cad86dac --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7da58b8d --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 85.3 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 89.2 0.378 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ false diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..762fe875 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba3edaa5 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..fcdb8631 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba214a95 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1290a0bc --- /dev/null +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..956a8ba3 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..130511ab --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..165ccb61 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff09e613 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a1e0e3bb --- /dev/null +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ac1ae30 --- /dev/null +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienethione +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..273ef6be --- /dev/null +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b672fe18 --- /dev/null +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..80a7ac5c --- /dev/null +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2b7d5a8f --- /dev/null +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..da8719c7 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 91.2 0.004 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ false diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..625f57f6 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..37e6d7d4 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..42d0083b --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b7b292f2 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..33ffcff8 --- /dev/null +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4bb44cd9 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8764e538 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cd874517 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f7719dd5 --- /dev/null +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1778d27 --- /dev/null +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ac3125ef --- /dev/null +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Cyclopentadienone +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 91.2 0.004 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.29 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.65 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f601b7f0 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f5420280 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.13 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0496e0f8 --- /dev/null +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c118c59 --- /dev/null +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f9596fc6 --- /dev/null +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 92.2 1.115 false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.08 93.5 _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.3 _ false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8d76a1d6 --- /dev/null +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7e45edc8 --- /dev/null +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e504c953 --- /dev/null +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d0cafd30 --- /dev/null +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f798a03d --- /dev/null +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4384f0d5 --- /dev/null +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..559da95a --- /dev/null +++ b/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ad7a77e --- /dev/null +++ b/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.26 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b587fe8f --- /dev/null +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.19 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a9cc95f9 --- /dev/null +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..864a4a10 --- /dev/null +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Hexatriene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be931218 --- /dev/null +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..df7f4e55 --- /dev/null +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) #NOM ? _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49fbf141 --- /dev/null +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.60 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..73f2fca2 --- /dev/null +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5324ebc4 --- /dev/null +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.02 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.1 _ false diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..404a9c6f --- /dev/null +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.11 _ _ false diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..52dd1b9c --- /dev/null +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.38 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b6b9652f --- /dev/null +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.08 _ _ false diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3725de11 --- /dev/null +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..31bbcc00 --- /dev/null +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.50 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.55 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1e58f59d --- /dev/null +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..679c7407 --- /dev/null +++ b/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..02997ebb --- /dev/null +++ b/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e4d7fd42 --- /dev/null +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.21 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ab5e798 --- /dev/null +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,16 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a5222481 --- /dev/null +++ b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,19 @@ +# Molecule : Maleimide +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.80 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.20 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.57 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 96.1 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e37256ac --- /dev/null +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ba7ab037 --- /dev/null +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1937f145 --- /dev/null +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76b6f9c4 --- /dev/null +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ab0d35f --- /dev/null +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..249a0c86 --- /dev/null +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e094bcda --- /dev/null +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1297d425 --- /dev/null +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,22 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc27a5a1 --- /dev/null +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..70415dcd --- /dev/null +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2d522713 --- /dev/null +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..1c416c76 --- /dev/null +++ b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..be467dbf --- /dev/null +++ b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..90abcc7c --- /dev/null +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3a2e9796 --- /dev/null +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,30 @@ +# Molecule : Naphthalene +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false + 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false + 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false + 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false + 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false + 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false + 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false + 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false + 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6f0d0692 --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08641213 --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..454de3b0 --- /dev/null +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..08dbf38b --- /dev/null +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f657d3dd --- /dev/null +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2792245c --- /dev/null +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,13 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0a4ac36a --- /dev/null +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f33b4410 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5d3588d5 --- /dev/null +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8182b233 --- /dev/null +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2316322 --- /dev/null +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dd5f87f2 --- /dev/null +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a78a35d4 --- /dev/null +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..a07981ae --- /dev/null +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4398fcb8 --- /dev/null +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..624ee756 --- /dev/null +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,15 @@ +# Molecule : Nitroxyl +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false + 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..af93bb5d --- /dev/null +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bf276da1 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3418272e --- /dev/null +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7aabd7aa --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0083b37e --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.0 _ false diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..611d8e67 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc7cc212 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f977f0b7 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..383cbcb9 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab4e6d6c --- /dev/null +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..59483e8b --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f3701166 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..49571dc3 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ff65386e --- /dev/null +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ad05a232 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..320198f1 --- /dev/null +++ b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C3 +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.0 _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..826f16e8 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..011d5a66 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8fea1694 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6667b7db --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d2792a04 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 97.7 _ false diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9ea038ac --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..dc65dad5 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d25681c0 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ed48e1e8 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..84af2316 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..cf8a14ae --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..7d8e2fd0 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..76555ad7 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ad82944 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6d3ff769 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..32df32f1 --- /dev/null +++ b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Streptocyanine-C5 +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.64 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.47 97.7 _ false diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f914990c --- /dev/null +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..39a5df77 --- /dev/null +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..19278f66 --- /dev/null +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..b446763d --- /dev/null +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..f63c8aad --- /dev/null +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..2530e9ab --- /dev/null +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..13515336 --- /dev/null +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0f9ad6b2 --- /dev/null +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,11 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..25ef60bc --- /dev/null +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9066306d --- /dev/null +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..547f9649 --- /dev/null +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..ab866815 --- /dev/null +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..c55a038c --- /dev/null +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..624e38b1 --- /dev/null +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..27310def --- /dev/null +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..5ae3c125 --- /dev/null +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -0,0 +1,12 @@ +# Molecule : Thioacrolein +# Comment : +# code : +# method : TBE(FC),aug-cc-pVTZ +# geom : +# DOI : + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false + 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false From 62a48fab0f8bf321e317417c90560f86d81bc7fc Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 29 Jul 2020 16:36:14 +0200 Subject: [PATCH 04/24] Fix QUEST#5 symmetry --- .../aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 28 ++++++++--------- .../aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 28 ++++++++--------- .../aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 28 ++++++++--------- .../abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 28 ++++++++--------- .../aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 14 ++++----- .../aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 28 ++++++++--------- .../aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 14 ++++----- .../abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 28 ++++++++--------- .../aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 28 ++++++++--------- ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 28 ++++++++--------- .../aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 20 ++++++------- .../data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 20 ++++++------- .../data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 14 ++++----- .../abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 14 ++++----- .../abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 20 ++++++------- ...uinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 20 ++++++------- ...nzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 20 ++++++------- .../benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 12 ++++---- .../abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat | 20 ++++++------- .../abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 30 +++++++++---------- .../data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 30 +++++++++---------- .../data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 18 +++++------ .../abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 18 +++++------ .../data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 30 +++++++++---------- ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 30 +++++++++---------- ...aphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 30 +++++++++---------- .../abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 30 +++++++++---------- .../data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 4 +-- static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 4 +-- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 4 +-- .../abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 4 +-- .../data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 4 +-- ...troxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 4 +-- .../nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 +-- .../data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 4 +-- .../abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +-- .../data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat | 4 +-- .../data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat | 4 +-- .../data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/thioacrolein_CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat | 4 +-- ...rolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 4 +-- ...ioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat | 4 +-- .../thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +-- .../abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat | 4 +-- 74 files changed, 559 insertions(+), 559 deletions(-) diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 2ff98743..2c0e9309 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 8b022b41..574df746 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,21 +8,21 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 5df5a187..aa2aadd3 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -8,21 +8,21 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 7ff7bbde..00c7607e 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 095e075c..aa7ddf38 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index bcc6d3ad..acb006cf 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 829ea999..d34cd9b1 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index ab16785a..371ac82e 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 2d38c6cf..9a4583d2 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 4907b8c6..db3e877c 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_g 1 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_g 2 3 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 32380691..5edd8c6b 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3g (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 2 1 B_1u (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_g 1 3 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 2 3 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 3c6b6ed1..22f7499e 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index 6dbab65c..600d7598 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index 2bd55c88..27fc3040 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index 1df2faa1..04770311 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index bc78b9f7..41ed584b 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 210cb1ec..346af2da 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index 754e17dd..cdc190c9 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 2783a873..057d1d87 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index a5525bc4..5d130ccb 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index 138c6537..e6133aac 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index bc3245f5..33dec494 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 7ddceacf..3fed6a28 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 9f4b3f17..6db96566 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index 27e9ec22..5fe8903b 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index b001e4b3..07f3fc52 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat index b24fcd04..a007b937 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false - 1 1 A_g 1 1 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false - 1 1 A_g 1 1 B_3u (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false - 1 1 A_g 1 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false - 1 1 A_g 2 1 B_2g (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false - 1 1 A_g 1 3 B_1g (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false - 1 1 A_g 1 3 B_1u (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false - 1 1 A_g 1 3 B_3g (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 97.9 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index e37256ac..aa71ed7c 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index ba7ab037..a1bcf032 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 1937f145..6c9006a7 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 76b6f9c4..5f4131ba 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 3ab0d35f..160a8147 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 249a0c86..c7a7e33b 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index e094bcda..f36852ae 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 1297d425..7502b365 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index dc27a5a1..8a83e453 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 70415dcd..fcf1d339 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 2d522713..892f980c 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 1c416c76..16582b43 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index be467dbf..ca906063 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 90abcc7c..1c7c394a 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 3a2e9796..c3d09531 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false - 1 1 A_g 1 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false - 1 1 A_g 1 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false - 1 1 A_g 1 1 B_2g (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false - 1 1 A_g 2 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false - 1 1 A_g 1 1 B_1u (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false - 1 1 A_g 2 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false - 1 1 A_g 2 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false - 1 1 A_g 3 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false - 1 1 A_g 3 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false - 1 1 A_g 3 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false - 1 1 A_g 4 1 B_2u (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false - 1 1 A_g 4 1 B_3u (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false - 1 1 A_g 4 1 B_1g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false - 1 1 A_g 1 1 B_3g (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 6f0d0692..3812dacc 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 08641213..28072026 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index 454de3b0..dc288e56 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 08dbf38b..93b4ae8e 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index f657d3dd..6c945199 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index 2792245c..34c350bb 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index 0a4ac36a..b895e421 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index f33b4410..e34223da 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 5d3588d5..89f4f458 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index 8182b233..3056a6a6 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index d2316322..c84c8fc0 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index dd5f87f2..ec5f5c1d 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index a78a35d4..2e6efbbc 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index a07981ae..a8f10b63 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index 4398fcb8..4eb6de38 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat index 624ee756..6c9db60c 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index f914990c..e09a3ba5 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index 39a5df77..385aa7d7 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index 19278f66..f6de31c5 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index b446763d..f7674015 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index f63c8aad..2aa76b57 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index 2530e9ab..19d6f6e4 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index 13515336..c4c0de93 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index 0f9ad6b2..cacbbc73 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index 25ef60bc..c25794c7 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index 9066306d..8869f3c9 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index 547f9649..48625fe7 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index ab866815..feeb1405 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index c55a038c..446dcbe3 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index 624e38b1..a88c0152 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 27310def..39968f6e 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat index 5ae3c125..ad044f9f 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false - 1 1 A^\prime 1 3 A^\prime\prime (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.11 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.91 96.9 _ false From 29b8c0c318be54f6beb6591d5c90808ae0241b39 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Sun, 2 Aug 2020 17:02:29 +0200 Subject: [PATCH 05/24] Fix states with addition of $$ --- docs/examples/fromXLSToLaTeX.tex | 194 +++++++++--------- .../formats/default/fromXLSToLaTeXHandler.py | 9 +- 2 files changed, 102 insertions(+), 101 deletions(-) diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index 9cd61441..a7de89aa 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -10,102 +10,102 @@ \begin{tabular} & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ - 1 & Aza-naphthalene & 10 & 710 & ^1B_{3g} & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 & & 0.22 & -0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & -0.09 & 0.10 & 0.00 & & 0.22 & 0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & 0.09 & 0.10 & 0.00 \\ - 2 & & 10 & 710 & ^1B_{2u} & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & -0.19 & 0.13 & -0.20 & -0.04 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & 0.19 & 0.13 & 0.20 & 0.04 \\ - 3 & & 10 & 710 & ^1B_{1u} & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 \\ - 4 & & 10 & 710 & ^1B_{2g}   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 & & 0.21 & -0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & -0.09 & 0.23 & 0.07 & & 0.21 & 0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & 0.09 & 0.23 & 0.07 \\ - 5 & & 10 & 710 & ^1B_{2g}   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 & & 0.24 & -0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & -0.02 & 0.27 & 0.13 & & 0.24 & 0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & 0.02 & 0.27 & 0.13 \\ - 6 & & 10 & 710 & ^1B_{1u} & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 7 & & 10 & 710 & ^1A_u & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & -0.01 & 0.07 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & 0.01 & 0.07 \\ - 8 & & 10 & 710 & ^1B_{3u} & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 9 & & 10 & 710 & ^1A_g & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & -0.16 & 0.16 & -0.13 & 0.01 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & 0.16 & 0.16 & 0.13 & 0.01 \\ - 10 & & 10 & 710 & ^1A_u & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 & & -0.02 & -0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & -0.08 & 0.34 & 0.13 & & 0.02 & 0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & 0.08 & 0.34 & 0.13 \\ - 11 & & 10 & 710 & ^1A_g & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 12 & & 10 & 710 & ^3B_{3g}   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 13 & & 10 & 710 & ^3B_{2u} & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 14 & & 10 & 710 & ^3B_{3u} & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 15 & & 10 & 710 & ^3B_{1u} & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 16 & & 10 & 710 & ^3B_{2g} & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 17 & & 10 & 710 & ^3B_{2g} & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 18 & & 10 & 710 & ^3B_{3u} & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 19 & & 10 & 710 & ^3A_u & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 20 & Benzoquinone & 8 & 710 & ^1B_{1g}   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & -0.03 & 0.37 & 0.48 & 0.33 & 0.13 & -0.10 & 0.09 & -0.01 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & 0.03 & 0.37 & 0.48 & 0.33 & 0.13 & 0.10 & 0.09 & 0.01 \\ - 21 & & 8 & 710 & ^1A_u & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & -0.02 & 0.35 & 0.49 & 0.34 & 0.10 & -0.12 & 0.16 & 0.02 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & 0.02 & 0.35 & 0.49 & 0.34 & 0.10 & 0.12 & 0.16 & 0.02 \\ - 22 & & 8 & 710 & ^1A_g & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 23 & & 8 & 710 & ^1B_{3g}   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 24 & & 8 & 710 & ^1B_{1u}   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 25 & & 8 & 710 & ^1B_{3u}   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 26 & & 8 & 710 & ^1B_{2g}   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 & & 0.60 & -0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & -0.01 & 0.69 & 0.77 & 0.46 & 0.40 & -0.24 & -0.42 & -0.33 & & 0.60 & 0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & 0.01 & 0.69 & 0.77 & 0.46 & 0.40 & 0.24 & 0.42 & 0.33 \\ - 27 & & 8 & 710 & ^1A_u & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 28 & & 8 & 710 & ^1B_{1g}   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 29 & & 8 & 710 & ^1B_{2g}   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & -0.02 & 0.52 & 0.59 & 0.40 & 0.28 & -0.02 & -0.10 & -0.06 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & 0.02 & 0.52 & 0.59 & 0.40 & 0.28 & 0.02 & 0.10 & 0.06 \\ - 30 & & 8 & 710 & ^3B_{1g}   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 & & 0.16 & -0.07 & 0.32 & 0.06 & 0.20 & & & -0.02 & 0.35 & 0.45 & 0.28 & 0.13 & -0.16 & 0.05 & -0.06 & & 0.16 & 0.07 & 0.32 & 0.06 & 0.20 & & & 0.02 & 0.35 & 0.45 & 0.28 & 0.13 & 0.16 & 0.05 & 0.06 \\ - 31 & & 8 & 710 & ^3A_u & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 & & 0.19 & -0.04 & 0.33 & 0.09 & 0.22 & & & -0.01 & 0.34 & 0.47 & 0.30 & 0.11 & -0.17 & 0.13 & -0.02 & & 0.19 & 0.04 & 0.33 & 0.09 & 0.22 & & & 0.01 & 0.34 & 0.47 & 0.30 & 0.11 & 0.17 & 0.13 & 0.02 \\ - 32 & & 8 & 710 & ^3B_{1u}   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 & & 0.35 & 0.18 & 0.27 & -0.24 & -0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & -0.28 & -0.07 & & 0.35 & 0.18 & 0.27 & 0.24 & 0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & 0.28 & 0.07 \\ - 33 & & 8 & 710 & ^3B_{3g}   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 & & 0.26 & 0.09 & 0.20 & -0.22 & 0.00 & & & -0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & -0.34 & -0.12 & & 0.26 & 0.09 & 0.20 & 0.22 & 0.00 & & & 0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & 0.34 & 0.12 \\ - 34 & Cyclopentadienone & 6 & 56 & ^1A_2 & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 & & 0.02 & -0.08 & 0.21 & -0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & -0.03 & -0.23 & 0.07 & -0.08 & & 0.02 & 0.08 & 0.21 & 0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & 0.03 & 0.23 & 0.07 & 0.08 \\ - 35 & & 6 & 56 & ^1B_2 & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 & & 0.16 & 0.00 & 0.29 & -0.03 & 0.19 & 0.02 & 0.01 & -0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & -0.30 & -0.13 & & 0.16 & 0.00 & 0.29 & 0.03 & 0.19 & 0.02 & 0.01 & 0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & 0.30 & 0.13 \\ - 36 & & 6 & 56 & ^1B_1 & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 37 & & 6 & 56 & ^1A_1 & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 38 & & 6 & 56 & ^1A_1 & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 39 & & 6 & 56 & ^3B_2 & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? & & 0.21 & 0.05 & 0.14 & -0.18 & -0.01 & & & -0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & -0.32 & #NOM ? & & 0.21 & 0.05 & 0.14 & 0.18 & 0.01 & & & 0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & 0.32 & #NOM ? \\ - 40 & & 6 & 56 & ^3A_2 & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? & & 0.02 & -0.13 & 0.15 & -0.08 & 0.10 & & & -0.01 & 0.22 & 0.34 & 0.18 & 0.01 & -0.26 & 0.02 & #NOM ? & & 0.02 & 0.13 & 0.15 & 0.08 & 0.10 & & & 0.01 & 0.22 & 0.34 & 0.18 & 0.01 & 0.26 & 0.02 & #NOM ? \\ - 41 & & 6 & 56 & ^3A_1 & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? & & 0.23 & 0.12 & 0.12 & -0.24 & -0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & -0.03 & 0.08 & -0.30 & #NOM ? & & 0.23 & 0.12 & 0.12 & 0.24 & 0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & 0.03 & 0.08 & 0.30 & #NOM ? \\ - 42 & & 6 & 56 & ^3B_1 & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 43 & Cyclopentadienethione & 6 & 56 & ^1A_2 & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? & & 0.01 & 0.05 & -0.02 & -0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & -0.02 & -0.08 & -0.14 & #NOM ? & & 0.01 & 0.05 & 0.02 & 0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & 0.02 & 0.08 & 0.14 & #NOM ? \\ - 44 & & 6 & 56 & ^1B_2 & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & -0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & -0.42 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & 0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & 0.42 & #NOM ? \\ - 45 & & 6 & 56 & ^1B_1 & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 46 & & 6 & 56 & ^1A_1 & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & -0.02 & 0.06 & 0.20 & 0.15 & -0.12 & -0.11 & -0.42 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & 0.02 & 0.06 & 0.20 & 0.15 & 0.12 & 0.11 & 0.42 & #NOM ? \\ - 47 & & 6 & 56 & ^1A_1 & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 48 & & 6 & 56 & ^3A_2 & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? & & -0.04 & -0.06 & -0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & -0.16 & -0.15 & #NOM ? & & 0.04 & 0.06 & 0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & 0.16 & 0.15 & #NOM ? \\ - 49 & & 6 & 56 & ^3B_2 & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? & & 0.27 & 0.09 & 0.19 & -0.10 & -0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & -0.36 & #NOM ? & & 0.27 & 0.09 & 0.19 & 0.10 & 0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & 0.36 & #NOM ? \\ - 50 & & 6 & 56 & ^3A_1 & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? & & 0.16 & 0.09 & 0.03 & -0.25 & -0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & -0.03 & 0.04 & -0.33 & #NOM ? & & 0.16 & 0.09 & 0.03 & 0.25 & 0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & 0.03 & 0.04 & 0.33 & #NOM ? \\ - 51 & & 6 & 56 & ^3B_1 & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 52 & Hexatriene & 6 & 56 & ^1B_u   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 & & -0.06 & -0.16 & 0.04 & & 0.10 & -0.04 & -0.01 & -0.03 & 0.03 & 0.08 & 0.00 & -0.14 & -0.21 & -0.25 & -0.23 & & 0.06 & 0.16 & 0.04 & & 0.10 & 0.04 & 0.01 & 0.03 & 0.03 & 0.08 & 0.00 & 0.14 & 0.21 & 0.25 & 0.23 \\ - 53 & & 6 & 56 & ^1A_g & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 54 & & 6 & 56 & ^1A_u   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 & & 0.01 & -0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & -0.01 & 0.24 & 0.19 & 0.09 & 0.14 & -0.02 & -0.24 & -0.13 & & 0.01 & 0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & 0.01 & 0.24 & 0.19 & 0.09 & 0.14 & 0.02 & 0.24 & 0.13 \\ - 55 & & 6 & 56 & ^1B_g & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 & & 0.00 & -0.10 & 0.15 & 0.07 & 0.06 & -0.01 & 0.00 & -0.08 & 0.26 & 0.22 & 0.11 & 0.16 & -0.03 & -0.24 & -0.14 & & 0.00 & 0.10 & 0.15 & 0.07 & 0.06 & 0.01 & 0.00 & 0.08 & 0.26 & 0.22 & 0.11 & 0.16 & 0.03 & 0.24 & 0.14 \\ - 56 & & 6 & 56 & ^1B_u   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 & & 0.25 & 0.11 & 0.10 & -0.20 & -0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & -0.29 & -0.08 & & 0.25 & 0.11 & 0.10 & 0.20 & 0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & 0.29 & 0.08 \\ - 57 & & 6 & 56 & ^1A_g & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 & & 0.17 & 0.10 & 0.00 & -0.10 & -0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & -0.04 & 0.09 & -0.29 & -0.10 & & 0.17 & 0.10 & 0.00 & 0.10 & 0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & 0.04 & 0.09 & 0.29 & 0.10 \\ - 58 & Maleimide & 7 & 710 & ^1B_1   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? & & 0.06 & -0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & -0.02 & 0.24 & 0.39 & 0.23 & -0.02 & -0.26 & 0.27 & #NOM ? & & 0.06 & 0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & 0.02 & 0.24 & 0.39 & 0.23 & 0.02 & 0.26 & 0.27 & #NOM ? \\ - 59 & & 7 & 710 & ^1A_2 & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & -0.01 & 0.22 & 0.40 & 0.28 & -0.03 & -0.19 & 0.24 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & 0.01 & 0.22 & 0.40 & 0.28 & 0.03 & 0.19 & 0.24 & #NOM ? \\ - 60 & & 7 & 710 & ^1B_2   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? & & 0.50 & -0.02 & 0.43 & -0.04 & 0.27 & 0.05 & 0.06 & -0.03 & 0.31 & 0.35 & 0.22 & 0.06 & -0.07 & -0.01 & #NOM ? & & 0.50 & 0.02 & 0.43 & 0.04 & 0.27 & 0.05 & 0.06 & 0.03 & 0.31 & 0.35 & 0.22 & 0.06 & 0.07 & 0.01 & #NOM ? \\ - 61 & & 7 & 710 & ^1B_2   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? & & -0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & -0.03 & 0.19 & 0.31 & 0.22 & -0.03 & -0.10 & -0.01 & #NOM ? & & 0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & 0.03 & 0.19 & 0.31 & 0.22 & 0.03 & 0.10 & 0.01 & #NOM ? \\ - 62 & & 7 & 710 & ^1B_2   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? & & -0.55 & -0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & -0.01 & 0.19 & 0.21 & -0.03 & -0.01 & -0.49 & 0.60 & #NOM ? & & 0.55 & 0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & 0.01 & 0.19 & 0.21 & 0.03 & 0.01 & 0.49 & 0.60 & #NOM ? \\ - 63 & & 7 & 710 & ^3B_1   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? & & 0.10 & -0.12 & 0.30 & -0.04 & 0.21 & & & -0.01 & 0.28 & 0.42 & 0.24 & 0.04 & -0.26 & -0.11 & #NOM ? & & 0.10 & 0.12 & 0.30 & 0.04 & 0.21 & & & 0.01 & 0.28 & 0.42 & 0.24 & 0.04 & 0.26 & 0.11 & #NOM ? \\ - 64 & & 7 & 710 & ^3B_2  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? & & 0.24 & 0.11 & 0.14 & -0.34 & -0.03 & & & -0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? & & 0.24 & 0.11 & 0.14 & 0.34 & 0.03 & & & 0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? \\ - 65 & & 7 & 710 & ^3B_2  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & -0.01 & -0.04 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & 0.01 & 0.04 & #NOM ? \\ - 66 & & 7 & 710 & ^3A_2 & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? & & 0.12 & -0.05 & 0.26 & -0.06 & 0.19 & & & -0.01 & 0.23 & 0.39 & 0.25 & 0.00 & -0.24 & 0.18 & #NOM ? & & 0.12 & 0.05 & 0.26 & 0.06 & 0.19 & & & 0.01 & 0.23 & 0.39 & 0.25 & 0.00 & 0.24 & 0.18 & #NOM ? \\ - 67 & Naphthalene & 10 & 710 & ^1B_{3u}   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & -0.14 & 0.19 & -0.08 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & 0.14 & 0.19 & 0.08 & #NOM ? \\ - 68 & & 10 & 710 & ^1B_{2u}   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? & & 0.25 & -0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & -0.03 & 0.03 & 0.06 & 0.02 & -0.16 & -0.09 & -0.14 & #NOM ? & & 0.25 & 0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & 0.03 & 0.03 & 0.06 & 0.02 & 0.16 & 0.09 & 0.14 & #NOM ? \\ - 69 & & 10 & 710 & ^1A_u & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? & & 0.02 & -0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & -0.02 & 0.16 & 0.10 & 0.04 & 0.04 & -0.03 & -0.16 & #NOM ? & & 0.02 & 0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & 0.02 & 0.16 & 0.10 & 0.04 & 0.04 & 0.03 & 0.16 & #NOM ? \\ - 70 & & 10 & 710 & ^1B_{1g}   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & -0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & -0.04 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & 0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & 0.04 & #NOM ? \\ - 71 & & 10 & 710 & ^1A_g & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 72 & & 10 & 710 & ^1B_{3g}   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? & & 0.00 & -0.10 & 0.34 & & 0.07 & 0.01 & -0.01 & -0.03 & 0.16 & 0.11 & 0.04 & 0.04 & -0.04 & -0.15 & #NOM ? & & 0.00 & 0.10 & 0.34 & & 0.07 & 0.01 & 0.01 & 0.03 & 0.16 & 0.11 & 0.04 & 0.04 & 0.04 & 0.15 & #NOM ? \\ - 73 & & 10 & 710 & ^1B_{2g}   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? & & -0.05 & -0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & -0.02 & 0.22 & 0.06 & -0.01 & 0.01 & -0.09 & -0.20 & #NOM ? & & 0.05 & 0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & 0.02 & 0.22 & 0.06 & 0.01 & 0.01 & 0.09 & 0.20 & #NOM ? \\ - 74 & & 10 & 710 & ^1B_{3u}   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 75 & & 10 & 710 & ^1B_{1u}   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? & & 0.09 & -0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & -0.01 & 0.11 & 0.04 & 0.01 & -0.02 & 0.00 & -0.14 & #NOM ? & & 0.09 & 0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & 0.01 & 0.11 & 0.04 & 0.01 & 0.02 & 0.00 & 0.14 & #NOM ? \\ - 76 & & 10 & 710 & ^1B_{2u}   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? & & -0.12 & -0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & -0.03 & 0.06 & 0.07 & 0.03 & -0.14 & -0.03 & -0.11 & #NOM ? & & 0.12 & 0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & 0.03 & 0.06 & 0.07 & 0.03 & 0.14 & 0.03 & 0.11 & #NOM ? \\ - 77 & & 10 & 710 & ^1B_{1g}   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & -0.02 & 0.18 & 0.17 & 0.12 & -0.03 & 0.04 & -0.09 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & 0.02 & 0.18 & 0.17 & 0.12 & 0.03 & 0.04 & 0.09 & #NOM ? \\ - 78 & & 10 & 710 & ^1A_g & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & \\ - 79 & & 10 & 710 & ^1B_{2u}   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 80 & & 10 & 710 & ^1B_{3u}   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 81 & & 10 & 710 & ^1B_{1g}   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 82 & & 10 & 710 & ^1B_{2u}   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 83 & & 10 & 710 & ^1B_{3u}   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 84 & & 10 & 710 & ^1A_g & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 85 & & 10 & 710 & ^1B_{1g}   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 86 & & 10 & 710 & ^1A_g & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 87 & Nitroxyl & 2 & 13 & ^1A^{\prime\prime}   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 & & 0.06 & 0.00 & 0.00 & -0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & -0.06 & -0.06 & -0.24 & -0.15 & & 0.06 & 0.00 & 0.00 & 0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & 0.06 & 0.06 & 0.24 & 0.15 \\ - 88 & & 2 & 13 & ^1A^\prime   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 89 & & 2 & 13 & ^1A^\prime   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? & & -0.46 & -0.55 & 0.06 & -0.01 & 0.03 & -0.02 & 0.02 & -0.01 & 0.00 & -0.02 & -0.20 & -0.18 & -0.54 & 0.15 & #NOM ? & & 0.46 & 0.55 & 0.06 & 0.01 & 0.03 & 0.02 & 0.02 & 0.01 & 0.00 & 0.02 & 0.20 & 0.18 & 0.54 & 0.15 & #NOM ? \\ - 90 & & 2 & 13 & ^3A^{\prime\prime}   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? & & 0.03 & -0.04 & -0.04 & -0.13 & -0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & -0.10 & -0.29 & #NOM ? & & 0.03 & 0.04 & 0.04 & 0.13 & 0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & 0.10 & 0.29 & #NOM ? \\ - 91 & & 2 & 13 & ^3A^\prime   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? & & 0.11 & -0.17 & 0.12 & -0.36 & -0.12 & & & -0.02 & -0.02 & 0.02 & 0.20 & -0.12 & -0.15 & -0.53 & #NOM ? & & 0.11 & 0.17 & 0.12 & 0.36 & 0.12 & & & 0.02 & 0.02 & 0.02 & 0.20 & 0.12 & 0.15 & 0.53 & #NOM ? \\ - 92 & Streptocyanine-C3 & 5 & 56 & ^1B_2   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? & & -0.06 & 0.10 & 0.11 & -0.41 & 0.12 & 0.00 & 0.03 & 0.00 & -0.11 & 0.05 & 0.07 & -0.33 & -0.11 & -0.06 & #NOM ? & & 0.06 & 0.10 & 0.11 & 0.41 & 0.12 & 0.00 & 0.03 & 0.00 & 0.11 & 0.05 & 0.07 & 0.33 & 0.11 & 0.06 & #NOM ? \\ - 93 & & 5 & 56 & ^3B_2   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? & & 0.18 & 0.13 & 0.08 & -0.13 & -0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & -0.21 & #NOM ? & & 0.18 & 0.13 & 0.08 & 0.13 & 0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & 0.21 & #NOM ? \\ - 94 & Streptocyanine-C5 & 7 & 710 & ^1B_2   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? & & -0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & -0.08 & 0.07 & 0.09 & -0.31 & -0.10 & -0.10 & #NOM ? & & 0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & 0.08 & 0.07 & 0.09 & 0.31 & 0.10 & 0.10 & #NOM ? \\ - 95 & & 7 & 710 & ^3B_2   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? & & 0.21 & 0.13 & 0.18 & -0.15 & -0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & -0.22 & #NOM ? & & 0.21 & 0.13 & 0.18 & 0.15 & 0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & 0.22 & #NOM ? \\ - 96 & Thioacrolein & 4 & 4 & ^1A^{\prime\prime}   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? & & 0.11 & 0.17 & -0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & -0.01 & 0.03 & -0.13 & #NOM ? & & 0.11 & 0.17 & 0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & 0.01 & 0.03 & 0.13 & #NOM ? \\ - 97 & & 4 & 4 & ^3A^{\prime\prime}   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? & & 0.05 & 0.05 & -0.13 & -0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & -0.06 & -0.14 & #NOM ? & & 0.05 & 0.05 & 0.13 & 0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & 0.06 & 0.14 & #NOM ? \\ + 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 & & 0.22 & -0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & -0.09 & 0.10 & 0.00 & & 0.22 & 0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & 0.09 & 0.10 & 0.00 \\ + 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & -0.19 & 0.13 & -0.20 & -0.04 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & 0.19 & 0.13 & 0.20 & 0.04 \\ + 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 \\ + 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 & & 0.21 & -0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & -0.09 & 0.23 & 0.07 & & 0.21 & 0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & 0.09 & 0.23 & 0.07 \\ + 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 & & 0.24 & -0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & -0.02 & 0.27 & 0.13 & & 0.24 & 0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & 0.02 & 0.27 & 0.13 \\ + 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & -0.01 & 0.07 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & 0.01 & 0.07 \\ + 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & -0.16 & 0.16 & -0.13 & 0.01 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & 0.16 & 0.16 & 0.13 & 0.01 \\ + 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 & & -0.02 & -0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & -0.08 & 0.34 & 0.13 & & 0.02 & 0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & 0.08 & 0.34 & 0.13 \\ + 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & -0.03 & 0.37 & 0.48 & 0.33 & 0.13 & -0.10 & 0.09 & -0.01 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & 0.03 & 0.37 & 0.48 & 0.33 & 0.13 & 0.10 & 0.09 & 0.01 \\ + 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & -0.02 & 0.35 & 0.49 & 0.34 & 0.10 & -0.12 & 0.16 & 0.02 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & 0.02 & 0.35 & 0.49 & 0.34 & 0.10 & 0.12 & 0.16 & 0.02 \\ + 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 & & 0.60 & -0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & -0.01 & 0.69 & 0.77 & 0.46 & 0.40 & -0.24 & -0.42 & -0.33 & & 0.60 & 0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & 0.01 & 0.69 & 0.77 & 0.46 & 0.40 & 0.24 & 0.42 & 0.33 \\ + 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & -0.02 & 0.52 & 0.59 & 0.40 & 0.28 & -0.02 & -0.10 & -0.06 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & 0.02 & 0.52 & 0.59 & 0.40 & 0.28 & 0.02 & 0.10 & 0.06 \\ + 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 & & 0.16 & -0.07 & 0.32 & 0.06 & 0.20 & & & -0.02 & 0.35 & 0.45 & 0.28 & 0.13 & -0.16 & 0.05 & -0.06 & & 0.16 & 0.07 & 0.32 & 0.06 & 0.20 & & & 0.02 & 0.35 & 0.45 & 0.28 & 0.13 & 0.16 & 0.05 & 0.06 \\ + 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 & & 0.19 & -0.04 & 0.33 & 0.09 & 0.22 & & & -0.01 & 0.34 & 0.47 & 0.30 & 0.11 & -0.17 & 0.13 & -0.02 & & 0.19 & 0.04 & 0.33 & 0.09 & 0.22 & & & 0.01 & 0.34 & 0.47 & 0.30 & 0.11 & 0.17 & 0.13 & 0.02 \\ + 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 & & 0.35 & 0.18 & 0.27 & -0.24 & -0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & -0.28 & -0.07 & & 0.35 & 0.18 & 0.27 & 0.24 & 0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & 0.28 & 0.07 \\ + 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 & & 0.26 & 0.09 & 0.20 & -0.22 & 0.00 & & & -0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & -0.34 & -0.12 & & 0.26 & 0.09 & 0.20 & 0.22 & 0.00 & & & 0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & 0.34 & 0.12 \\ + 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 & & 0.02 & -0.08 & 0.21 & -0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & -0.03 & -0.23 & 0.07 & -0.08 & & 0.02 & 0.08 & 0.21 & 0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & 0.03 & 0.23 & 0.07 & 0.08 \\ + 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 & & 0.16 & 0.00 & 0.29 & -0.03 & 0.19 & 0.02 & 0.01 & -0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & -0.30 & -0.13 & & 0.16 & 0.00 & 0.29 & 0.03 & 0.19 & 0.02 & 0.01 & 0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & 0.30 & 0.13 \\ + 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? & & 0.21 & 0.05 & 0.14 & -0.18 & -0.01 & & & -0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & -0.32 & #NOM ? & & 0.21 & 0.05 & 0.14 & 0.18 & 0.01 & & & 0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & 0.32 & #NOM ? \\ + 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? & & 0.02 & -0.13 & 0.15 & -0.08 & 0.10 & & & -0.01 & 0.22 & 0.34 & 0.18 & 0.01 & -0.26 & 0.02 & #NOM ? & & 0.02 & 0.13 & 0.15 & 0.08 & 0.10 & & & 0.01 & 0.22 & 0.34 & 0.18 & 0.01 & 0.26 & 0.02 & #NOM ? \\ + 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? & & 0.23 & 0.12 & 0.12 & -0.24 & -0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & -0.03 & 0.08 & -0.30 & #NOM ? & & 0.23 & 0.12 & 0.12 & 0.24 & 0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & 0.03 & 0.08 & 0.30 & #NOM ? \\ + 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? & & 0.01 & 0.05 & -0.02 & -0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & -0.02 & -0.08 & -0.14 & #NOM ? & & 0.01 & 0.05 & 0.02 & 0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & 0.02 & 0.08 & 0.14 & #NOM ? \\ + 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & -0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & -0.42 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & 0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & 0.42 & #NOM ? \\ + 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & -0.02 & 0.06 & 0.20 & 0.15 & -0.12 & -0.11 & -0.42 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & 0.02 & 0.06 & 0.20 & 0.15 & 0.12 & 0.11 & 0.42 & #NOM ? \\ + 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? & & -0.04 & -0.06 & -0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & -0.16 & -0.15 & #NOM ? & & 0.04 & 0.06 & 0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & 0.16 & 0.15 & #NOM ? \\ + 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? & & 0.27 & 0.09 & 0.19 & -0.10 & -0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & -0.36 & #NOM ? & & 0.27 & 0.09 & 0.19 & 0.10 & 0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & 0.36 & #NOM ? \\ + 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? & & 0.16 & 0.09 & 0.03 & -0.25 & -0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & -0.03 & 0.04 & -0.33 & #NOM ? & & 0.16 & 0.09 & 0.03 & 0.25 & 0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & 0.03 & 0.04 & 0.33 & #NOM ? \\ + 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 52 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 & & -0.06 & -0.16 & 0.04 & & 0.10 & -0.04 & -0.01 & -0.03 & 0.03 & 0.08 & 0.00 & -0.14 & -0.21 & -0.25 & -0.23 & & 0.06 & 0.16 & 0.04 & & 0.10 & 0.04 & 0.01 & 0.03 & 0.03 & 0.08 & 0.00 & 0.14 & 0.21 & 0.25 & 0.23 \\ + 53 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 54 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 & & 0.01 & -0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & -0.01 & 0.24 & 0.19 & 0.09 & 0.14 & -0.02 & -0.24 & -0.13 & & 0.01 & 0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & 0.01 & 0.24 & 0.19 & 0.09 & 0.14 & 0.02 & 0.24 & 0.13 \\ + 55 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 & & 0.00 & -0.10 & 0.15 & 0.07 & 0.06 & -0.01 & 0.00 & -0.08 & 0.26 & 0.22 & 0.11 & 0.16 & -0.03 & -0.24 & -0.14 & & 0.00 & 0.10 & 0.15 & 0.07 & 0.06 & 0.01 & 0.00 & 0.08 & 0.26 & 0.22 & 0.11 & 0.16 & 0.03 & 0.24 & 0.14 \\ + 56 & & 6 & 56 & $^1B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 & & 0.25 & 0.11 & 0.10 & -0.20 & -0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & -0.29 & -0.08 & & 0.25 & 0.11 & 0.10 & 0.20 & 0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & 0.29 & 0.08 \\ + 57 & & 6 & 56 & $^1A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 & & 0.17 & 0.10 & 0.00 & -0.10 & -0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & -0.04 & 0.09 & -0.29 & -0.10 & & 0.17 & 0.10 & 0.00 & 0.10 & 0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & 0.04 & 0.09 & 0.29 & 0.10 \\ + 58 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? & & 0.06 & -0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & -0.02 & 0.24 & 0.39 & 0.23 & -0.02 & -0.26 & 0.27 & #NOM ? & & 0.06 & 0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & 0.02 & 0.24 & 0.39 & 0.23 & 0.02 & 0.26 & 0.27 & #NOM ? \\ + 59 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & -0.01 & 0.22 & 0.40 & 0.28 & -0.03 & -0.19 & 0.24 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & 0.01 & 0.22 & 0.40 & 0.28 & 0.03 & 0.19 & 0.24 & #NOM ? \\ + 60 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? & & 0.50 & -0.02 & 0.43 & -0.04 & 0.27 & 0.05 & 0.06 & -0.03 & 0.31 & 0.35 & 0.22 & 0.06 & -0.07 & -0.01 & #NOM ? & & 0.50 & 0.02 & 0.43 & 0.04 & 0.27 & 0.05 & 0.06 & 0.03 & 0.31 & 0.35 & 0.22 & 0.06 & 0.07 & 0.01 & #NOM ? \\ + 61 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? & & -0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & -0.03 & 0.19 & 0.31 & 0.22 & -0.03 & -0.10 & -0.01 & #NOM ? & & 0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & 0.03 & 0.19 & 0.31 & 0.22 & 0.03 & 0.10 & 0.01 & #NOM ? \\ + 62 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? & & -0.55 & -0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & -0.01 & 0.19 & 0.21 & -0.03 & -0.01 & -0.49 & 0.60 & #NOM ? & & 0.55 & 0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & 0.01 & 0.19 & 0.21 & 0.03 & 0.01 & 0.49 & 0.60 & #NOM ? \\ + 63 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? & & 0.10 & -0.12 & 0.30 & -0.04 & 0.21 & & & -0.01 & 0.28 & 0.42 & 0.24 & 0.04 & -0.26 & -0.11 & #NOM ? & & 0.10 & 0.12 & 0.30 & 0.04 & 0.21 & & & 0.01 & 0.28 & 0.42 & 0.24 & 0.04 & 0.26 & 0.11 & #NOM ? \\ + 64 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? & & 0.24 & 0.11 & 0.14 & -0.34 & -0.03 & & & -0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? & & 0.24 & 0.11 & 0.14 & 0.34 & 0.03 & & & 0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? \\ + 65 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & -0.01 & -0.04 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & 0.01 & 0.04 & #NOM ? \\ + 66 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? & & 0.12 & -0.05 & 0.26 & -0.06 & 0.19 & & & -0.01 & 0.23 & 0.39 & 0.25 & 0.00 & -0.24 & 0.18 & #NOM ? & & 0.12 & 0.05 & 0.26 & 0.06 & 0.19 & & & 0.01 & 0.23 & 0.39 & 0.25 & 0.00 & 0.24 & 0.18 & #NOM ? \\ + 67 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & -0.14 & 0.19 & -0.08 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & 0.14 & 0.19 & 0.08 & #NOM ? \\ + 68 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? & & 0.25 & -0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & -0.03 & 0.03 & 0.06 & 0.02 & -0.16 & -0.09 & -0.14 & #NOM ? & & 0.25 & 0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & 0.03 & 0.03 & 0.06 & 0.02 & 0.16 & 0.09 & 0.14 & #NOM ? \\ + 69 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? & & 0.02 & -0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & -0.02 & 0.16 & 0.10 & 0.04 & 0.04 & -0.03 & -0.16 & #NOM ? & & 0.02 & 0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & 0.02 & 0.16 & 0.10 & 0.04 & 0.04 & 0.03 & 0.16 & #NOM ? \\ + 70 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & -0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & -0.04 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & 0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & 0.04 & #NOM ? \\ + 71 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 72 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? & & 0.00 & -0.10 & 0.34 & & 0.07 & 0.01 & -0.01 & -0.03 & 0.16 & 0.11 & 0.04 & 0.04 & -0.04 & -0.15 & #NOM ? & & 0.00 & 0.10 & 0.34 & & 0.07 & 0.01 & 0.01 & 0.03 & 0.16 & 0.11 & 0.04 & 0.04 & 0.04 & 0.15 & #NOM ? \\ + 73 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? & & -0.05 & -0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & -0.02 & 0.22 & 0.06 & -0.01 & 0.01 & -0.09 & -0.20 & #NOM ? & & 0.05 & 0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & 0.02 & 0.22 & 0.06 & 0.01 & 0.01 & 0.09 & 0.20 & #NOM ? \\ + 74 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 75 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? & & 0.09 & -0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & -0.01 & 0.11 & 0.04 & 0.01 & -0.02 & 0.00 & -0.14 & #NOM ? & & 0.09 & 0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & 0.01 & 0.11 & 0.04 & 0.01 & 0.02 & 0.00 & 0.14 & #NOM ? \\ + 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? & & -0.12 & -0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & -0.03 & 0.06 & 0.07 & 0.03 & -0.14 & -0.03 & -0.11 & #NOM ? & & 0.12 & 0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & 0.03 & 0.06 & 0.07 & 0.03 & 0.14 & 0.03 & 0.11 & #NOM ? \\ + 77 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & -0.02 & 0.18 & 0.17 & 0.12 & -0.03 & 0.04 & -0.09 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & 0.02 & 0.18 & 0.17 & 0.12 & 0.03 & 0.04 & 0.09 & #NOM ? \\ + 78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & \\ + 79 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 80 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 81 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 82 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 83 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 84 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 85 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 86 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ + 87 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 & & 0.06 & 0.00 & 0.00 & -0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & -0.06 & -0.06 & -0.24 & -0.15 & & 0.06 & 0.00 & 0.00 & 0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & 0.06 & 0.06 & 0.24 & 0.15 \\ + 88 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ + 89 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? & & -0.46 & -0.55 & 0.06 & -0.01 & 0.03 & -0.02 & 0.02 & -0.01 & 0.00 & -0.02 & -0.20 & -0.18 & -0.54 & 0.15 & #NOM ? & & 0.46 & 0.55 & 0.06 & 0.01 & 0.03 & 0.02 & 0.02 & 0.01 & 0.00 & 0.02 & 0.20 & 0.18 & 0.54 & 0.15 & #NOM ? \\ + 90 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? & & 0.03 & -0.04 & -0.04 & -0.13 & -0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & -0.10 & -0.29 & #NOM ? & & 0.03 & 0.04 & 0.04 & 0.13 & 0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & 0.10 & 0.29 & #NOM ? \\ + 91 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? & & 0.11 & -0.17 & 0.12 & -0.36 & -0.12 & & & -0.02 & -0.02 & 0.02 & 0.20 & -0.12 & -0.15 & -0.53 & #NOM ? & & 0.11 & 0.17 & 0.12 & 0.36 & 0.12 & & & 0.02 & 0.02 & 0.02 & 0.20 & 0.12 & 0.15 & 0.53 & #NOM ? \\ + 92 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? & & -0.06 & 0.10 & 0.11 & -0.41 & 0.12 & 0.00 & 0.03 & 0.00 & -0.11 & 0.05 & 0.07 & -0.33 & -0.11 & -0.06 & #NOM ? & & 0.06 & 0.10 & 0.11 & 0.41 & 0.12 & 0.00 & 0.03 & 0.00 & 0.11 & 0.05 & 0.07 & 0.33 & 0.11 & 0.06 & #NOM ? \\ + 93 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? & & 0.18 & 0.13 & 0.08 & -0.13 & -0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & -0.21 & #NOM ? & & 0.18 & 0.13 & 0.08 & 0.13 & 0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & 0.21 & #NOM ? \\ + 94 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? & & -0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & -0.08 & 0.07 & 0.09 & -0.31 & -0.10 & -0.10 & #NOM ? & & 0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & 0.08 & 0.07 & 0.09 & 0.31 & 0.10 & 0.10 & #NOM ? \\ + 95 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? & & 0.21 & 0.13 & 0.18 & -0.15 & -0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & -0.22 & #NOM ? & & 0.21 & 0.13 & 0.18 & 0.15 & 0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & 0.22 & #NOM ? \\ + 96 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? & & 0.11 & 0.17 & -0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & -0.01 & 0.03 & -0.13 & #NOM ? & & 0.11 & 0.17 & 0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & 0.01 & 0.03 & 0.13 & #NOM ? \\ + 97 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? & & 0.05 & 0.05 & -0.13 & -0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & -0.06 & -0.14 & #NOM ? & & 0.05 & 0.05 & 0.13 & 0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & 0.06 & 0.14 & #NOM ? \\ \end{tabular} \ No newline at end of file diff --git a/tools/lib/formats/default/fromXLSToLaTeXHandler.py b/tools/lib/formats/default/fromXLSToLaTeXHandler.py index 793305de..2ad193ab 100644 --- a/tools/lib/formats/default/fromXLSToLaTeXHandler.py +++ b/tools/lib/formats/default/fromXLSToLaTeXHandler.py @@ -2,7 +2,7 @@ from .. import * from ...data import dataFileBase,DataType,method,excitationValue,datafileSelector,getSubtablesRange,state from ...utils import getValFromCell from TexSoup import TexSoup,TexNode -from ...LaTeX import newCommand +from ...LaTeX import newCommand,extractMath import numpy as np import json import itertools @@ -21,8 +21,9 @@ def GetTypeFromAcronym(acronym): return None else: raise ValueError("acronym not recognised") -def GetMathState(statestr,datatype=DataType.ABS,VR=None,typeAcronym=None,Soup=True): - resultstr=statestr +def GetFullState(TexState,datatype=DataType.ABS,VR=None,typeAcronym=None,Soup=True): + statemath=str(extractMath(TexState)) + resultstr=statemath fulltype=[] if datatype==DataType.FLUO: resultstr+=r"[\mathrm{F}]" @@ -69,7 +70,7 @@ class fromXLSToLaTeXHandler(formatHandlerBase): methodname=str(methtex) mymethod=method(methodname,basis) methkey=json.dumps(mymethod.__dict__) - mathstates=[GetMathState(str(table[i,4]),VR=str(table[i,6]),typeAcronym=str(table[i,7]),Soup=True) for i in myrange] + mathstates=[GetFullState(table[i,4],VR=str(table[i,6]),typeAcronym=str(table[i,7]),Soup=True) for i in myrange] finsts=dataFileBase.convertState(mathstates,initialState,default=self.TexOps.defaultType,commands=self.commands) for index,cell in enumerate(col[myrange]): if str(cell)!="": From 7f014e4209bf6951a176ebf7d9aeb85d479f759e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Mon, 10 Aug 2020 11:51:31 +0200 Subject: [PATCH 06/24] Fix unsafe for QUEST#5 --- .../aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 20 +++++++++---------- .../aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 4 ++-- .../aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 20 +++++++++---------- .../aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 20 +++++++++---------- ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 20 +++++++++---------- .../aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 12 +++++------ .../abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 10 +++++----- .../data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 10 +++++----- .../data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 12 +++++------ .../abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 12 +++++------ .../abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 10 +++++----- ...uinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 10 +++++----- ...nzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 10 +++++----- .../abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 10 +++++----- .../benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 4 ++-- .../abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat | 12 +++++------ ...clopentadienethione_ADC(3)_aug-cc-pVTZ.dat | 6 +++--- .../cyclopentadienethione_CC3_aug-cc-pVTZ.dat | 6 +++--- ...lopentadienethione_TBE(FC)_aug-cc-pVTZ.dat | 6 +++--- .../cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat | 2 +- ...cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat | 8 ++++---- .../abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat | 8 ++++---- ...cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat | 2 +- ...cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_CCSD_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ...ienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 2 +- ...ntadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat | 8 ++++---- .../abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- ...triene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 2 +- ...hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- .../abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 20 +++++++++---------- .../data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 4 ++-- .../abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 4 ++-- .../data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 20 +++++++++---------- ...halene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat | 20 +++++++++---------- ...aphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 20 +++++++++---------- .../abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 20 +++++++++---------- 75 files changed, 352 insertions(+), 352 deletions(-) diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 2c0e9309..dbc45c49 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -13,17 +13,17 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.93 _ _ true diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 574df746..912c280a 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -13,16 +13,16 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index aa2aadd3..32cc6968 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -13,16 +13,16 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.71 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.42 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ true diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 00c7607e..3afd9a60 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -13,17 +13,17 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.79 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.48 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.00 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.94 _ _ true diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index aa7ddf38..5d1f03b3 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index acb006cf..2d5acdc5 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -13,17 +13,17 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.15 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.29 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index d34cd9b1..af24accc 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -13,9 +13,9 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index 371ac82e..16872f47 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -13,17 +13,17 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ true diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 9a4583d2..6b25d754 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -13,17 +13,17 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index db3e877c..0ea1998c 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -13,17 +13,17 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ false - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.92 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ true diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 5edd8c6b..0ffac46f 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -13,12 +13,12 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ true 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ false - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ false - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 22f7499e..2dfa61b6 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index 600d7598..b4dbf54b 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index 27fc3040..09bb7003 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index 04770311..da3697f2 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index 41ed584b..f4035f78 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 346af2da..36fee363 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -10,11 +10,11 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index cdc190c9..93e5621f 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 057d1d87..d5d15215 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index 5d130ccb..38a4ea5a 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index e6133aac..9bc0d72e 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index 33dec494..dc89869c 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 3fed6a28..94d9a1ae 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 6db96566..4c699fc9 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index 5fe8903b..f7a6ba43 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -10,12 +10,12 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index 07f3fc52..aed9a761 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -10,8 +10,8 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat index a007b937..cd5da772 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -10,13 +10,13 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 85.3 _ false 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.96 84.1 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 false + 1 1 A_g 1 1 A_g (\mathrm{V};double) 4.57 0.0 _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 88.6 _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 88.4 0.471 true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.79 79.8 0.001 true 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.95 76.2 _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.35 74.8 _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.38 83.5 _ true 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.22 86.6 _ false 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.58 96.0 _ false 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.72 95.6 _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat index f24f1f00..cdc50d35 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ true 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ true 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ true diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat index 7da58b8d..fa95ac33 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 87.2 _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 85.3 0.000 false - 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 true 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 89.2 0.378 false - 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 true 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 97.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.1 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.1 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ true diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat index 3ac1ae30..8f829f5c 100644 --- a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.70 87.2 _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 85.3 0.000 false - 1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 3.16 1.1 0.000 true 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 89.2 0.378 false - 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 false + 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.43 51.7 0.003 true 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.51 98.1 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 3.13 4.2 _ true diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat index 273ef6be..7be76205 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index b672fe18..7e2330eb 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat index 80a7ac5c..a74d4924 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat index 2b7d5a8f..51dbe4c2 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat index da8719c7..f9cffeb7 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 88.5 _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 91.2 0.004 false - 1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 false - 1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.0 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.9 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ true diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat index 625f57f6..eb288cb8 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat index 37e6d7d4..36a71374 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat index 42d0083b..68edda35 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -10,4 +10,4 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat index b7b292f2..f23fad9f 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat index 33ffcff8..ebda5adb 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat index 4bb44cd9..be1d7026 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 8764e538..684f7294 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index cd874517..79b8fc91 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat index f7719dd5..0a1975b4 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -10,7 +10,7 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat index ac3125ef..e07bca4d 100644 --- a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -10,10 +10,10 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 91.2 0.004 false - 1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 false - 1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 false + 1 1 A_1 1 1 B_1 (\mathrm{V};double) 5.02 3.1 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{V};double) 6.00 49.9 0.131 true + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 73.6 0.090 true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.29 98.0 _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.65 96.9 _ false 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.91 10.0 _ true diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index f601b7f0..89621d04 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index f5420280..28c2c2a9 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.13 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 0496e0f8..8a57cb28 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index 1c118c59..4a93ddde 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index f9596fc6..d1fbbde4 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 92.2 1.115 false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.08 93.5 _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.9 _ false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 8d76a1d6..1a2ce4b1 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 7e45edc8..6c208d5f 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index e504c953..72bf4e17 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -9,6 +9,6 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index d0cafd30..c4d8f93f 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index f798a03d..143a8802 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 4384f0d5..6502543e 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 559da95a..8c964a56 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index 3ad7a77e..8b300cb8 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.26 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index b587fe8f..1dcf8a99 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.19 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat index 864a4a10..e7f0b208 100644 --- a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -9,7 +9,7 @@ ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 92.2 1.115 false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index aa71ed7c..8bca8665 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index a1bcf032..4f8f5949 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -12,18 +12,18 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 6c9006a7..f0d7d69d 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -12,18 +12,18 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 5f4131ba..6c9c0d30 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 160a8147..a0e06963 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -13,18 +13,18 @@ 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index c7a7e33b..fc81aa4a 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -12,10 +12,10 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index f36852ae..0d3cf3c2 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 7502b365..1c4adb0f 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -12,10 +12,10 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 8a83e453..010b3476 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index fcf1d339..07978995 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 892f980c..20ecdf3c 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat index 16582b43..be853a55 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat index ca906063..75e7ccf6 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 1c7c394a..2ca519c2 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -12,19 +12,19 @@ 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat index c3d09531..4cebe03e 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -13,18 +13,18 @@ 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ false - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ false - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ false - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ false - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ false - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ false - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ false - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true + 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true + 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true + 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true + 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true + 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true + 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true + 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false From f5ecda8d98eb74b0542bb5e1fe3fb38736ca2626 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 13 Aug 2020 11:00:49 +0200 Subject: [PATCH 07/24] Fix QUEST#5 data --- docs/examples/fromXLSToLaTeX.tex | 198 +++++++++--------- .../aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 16 +- .../aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 16 +- .../aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 16 +- .../abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 16 +- .../aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 16 +- .../aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 16 +- .../aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 16 +- .../abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 16 +- .../aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 16 +- ...alene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 16 +- .../abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 16 +- .../abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 16 +- .../abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 16 +- .../data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 16 +- .../data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 16 +- .../abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 8 +- .../abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 16 +- .../abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 8 +- .../abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 16 +- .../abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 16 +- .../abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 16 +- ...inone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 16 +- ...zoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 16 +- .../abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 16 +- .../benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- ...clopentadienethione_ADC(2)_aug-cc-pVTZ.dat | 12 +- ...clopentadienethione_ADC(3)_aug-cc-pVTZ.dat | 12 +- .../cyclopentadienethione_CC2_aug-cc-pVTZ.dat | 12 +- .../cyclopentadienethione_CC3_aug-cc-pVTZ.dat | 12 +- ...opentadienethione_CCCSDT-3_aug-cc-pVTZ.dat | 6 +- ...lopentadienethione_CCSD(2)_aug-cc-pVTZ.dat | 12 +- ...opentadienethione_CCSDR(3)_aug-cc-pVTZ.dat | 6 +- ...cyclopentadienethione_CCSD_aug-cc-pVTZ.dat | 12 +- ...clopentadienethione_CIS(D)_aug-cc-pVTZ.dat | 12 +- ...lopentadienethione_SCS-CC2_aug-cc-pVTZ.dat | 12 +- ...hione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 12 +- ...enethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 12 +- ...lopentadienethione_SOS-CC2_aug-cc-pVTZ.dat | 12 +- ...entadienethione_STEOM-CCSD_aug-cc-pVTZ.dat | 10 +- .../cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat | 10 +- ...cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- .../cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat | 10 +- .../abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat | 10 +- .../abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat | 10 +- ...cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat | 4 +- .../cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat | 10 +- ...cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- .../cyclopentadienone_CCSD_aug-cc-pVTZ.dat | 10 +- .../cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat | 10 +- .../cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat | 10 +- ...enone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 10 +- ...tadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 10 +- .../cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat | 10 +- ...clopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 10 +- .../data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 10 +- .../data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 6 +- .../abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 6 +- .../data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 10 +- ...riene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 10 +- ...exatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 10 +- .../abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 10 +- .../abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- .../data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat | 18 +- .../data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat | 18 +- static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat | 18 +- static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat | 18 +- .../abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat | 10 +- .../abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat | 18 +- .../abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat | 10 +- .../data/abs/maleimide_CCSD_aug-cc-pVTZ.dat | 18 +- .../data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat | 18 +- .../abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat | 18 +- ...imide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 18 +- ...maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 18 +- .../abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat | 18 +- .../abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat | 12 +- .../abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 20 +- .../abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 18 +- .../data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 20 +- .../data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 20 +- .../abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 20 +- .../abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 20 +- .../abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 20 +- .../data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 20 +- .../abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 20 +- .../abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 20 +- ...alene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 20 +- ...phthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 20 +- .../abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 20 +- .../data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 8 +- .../abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- .../data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 8 +- static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 8 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 8 +- .../abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 4 +- .../data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 8 +- .../abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 4 +- static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 8 +- .../data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 8 +- .../data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 8 +- ...roxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 8 +- ... nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 8 +- .../data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 8 +- .../abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 8 +- .../streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat | 4 +- .../abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat | 4 +- .../abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat | 4 +- ...streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat | 4 +- ...streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../streptocyanine-c3_CCSD_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat | 4 +- ...ne-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 4 +- ...yanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 4 +- .../streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat | 4 +- ...reptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat | 4 +- .../abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat | 4 +- .../abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat | 4 +- ...streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat | 4 +- ...streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../streptocyanine-c5_CCSD_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat | 4 +- .../streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat | 4 +- ...ne-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 4 +- ...yanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 4 +- .../streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat | 4 +- ...reptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- .../abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat | 4 +- .../abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat | 4 +- .../data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat | 4 +- .../data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat | 4 +- .../abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- .../abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat | 4 +- .../abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- .../abs/thioacrolein_CCSD_aug-cc-pVTZ.dat | 4 +- .../abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat | 4 +- .../abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat | 4 +- ...olein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} | 4 +- ...oacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} | 4 +- .../abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat | 4 +- .../thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- 154 files changed, 876 insertions(+), 876 deletions(-) rename static/data/abs/{aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (84%) rename static/data/abs/{benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (78%) rename static/data/abs/{benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (78%) rename static/data/abs/{cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (73%) rename static/data/abs/{cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (73%) rename static/data/abs/{cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (77%) rename static/data/abs/{cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (77%) rename static/data/abs/{hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (77%) rename static/data/abs/{hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (77%) rename static/data/abs/{maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (68%) rename static/data/abs/{maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (68%) rename static/data/abs/{naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (81%) rename static/data/abs/{naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (81%) rename static/data/abs/{nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (77%) rename static/data/abs/{nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (77%) rename static/data/abs/{streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (85%) rename static/data/abs/{streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (84%) rename static/data/abs/{streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (85%) rename static/data/abs/{streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (84%) rename static/data/abs/{thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat => thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat} (85%) rename static/data/abs/{thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat => thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat} (85%) diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index a7de89aa..2fa54cb8 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -9,103 +9,103 @@ \end{dfbOptions} \begin{tabular} - & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ - 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 & & 0.22 & -0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & -0.09 & 0.10 & 0.00 & & 0.22 & 0.14 & 0.62 & & 0.27 & 0.10 & 0.07 & & & & & 0.17 & 0.09 & 0.10 & 0.00 \\ - 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & -0.19 & 0.13 & -0.20 & -0.04 & & 0.18 & 0.10 & 0.68 & & 0.17 & 0.10 & 0.04 & & & & & 0.19 & 0.13 & 0.20 & 0.04 \\ - 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 & & 0.27 & 0.01 & 0.49 & & 0.21 & 0.10 & 0.07 & & & & & 0.10 & 0.02 & 0.01 & 0.02 \\ - 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 & & 0.21 & -0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & -0.09 & 0.23 & 0.07 & & 0.21 & 0.11 & 0.58 & & 0.30 & 0.10 & 0.10 & & & & & 0.10 & 0.09 & 0.23 & 0.07 \\ - 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 & & 0.24 & -0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & -0.02 & 0.27 & 0.13 & & 0.24 & 0.05 & 0.75 & & 0.44 & 0.17 & 0.13 & & & & & 0.25 & 0.02 & 0.27 & 0.13 \\ - 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & -0.01 & 0.07 & & 0.52 & 0.15 & 0.57 & & 0.34 & 0.18 & 0.11 & & & & & 0.19 & 0.14 & 0.01 & 0.07 \\ - 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & -0.16 & 0.16 & -0.13 & 0.01 & & 0.13 & 0.12 & 0.74 & & 0.28 & 0.14 & 0.10 & & & & & 0.16 & 0.16 & 0.13 & 0.01 \\ - 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 & & -0.02 & -0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & -0.08 & 0.34 & 0.13 & & 0.02 & 0.09 & 0.72 & & 0.45 & 0.14 & 0.14 & & & & & 0.20 & 0.08 & 0.34 & 0.13 \\ - 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & -0.03 & 0.37 & 0.48 & 0.33 & 0.13 & -0.10 & 0.09 & -0.01 & & 0.20 & 0.00 & 0.42 & 0.10 & 0.31 & 0.12 & 0.07 & 0.03 & 0.37 & 0.48 & 0.33 & 0.13 & 0.10 & 0.09 & 0.01 \\ - 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & -0.02 & 0.35 & 0.49 & 0.34 & 0.10 & -0.12 & 0.16 & 0.02 & & 0.22 & 0.02 & 0.44 & 0.12 & 0.34 & 0.14 & 0.08 & 0.02 & 0.35 & 0.49 & 0.34 & 0.10 & 0.12 & 0.16 & 0.02 \\ - 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 & & 0.60 & -0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & -0.01 & 0.69 & 0.77 & 0.46 & 0.40 & -0.24 & -0.42 & -0.33 & & 0.60 & 0.19 & 0.80 & & 0.80 & 0.30 & 0.23 & 0.01 & 0.69 & 0.77 & 0.46 & 0.40 & 0.24 & 0.42 & 0.33 \\ - 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & -0.02 & 0.52 & 0.59 & 0.40 & 0.28 & -0.02 & -0.10 & -0.06 & & 0.01 & 0.02 & 0.50 & & 0.37 & 0.10 & 0.09 & 0.02 & 0.52 & 0.59 & 0.40 & 0.28 & 0.02 & 0.10 & 0.06 \\ - 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 & & 0.16 & -0.07 & 0.32 & 0.06 & 0.20 & & & -0.02 & 0.35 & 0.45 & 0.28 & 0.13 & -0.16 & 0.05 & -0.06 & & 0.16 & 0.07 & 0.32 & 0.06 & 0.20 & & & 0.02 & 0.35 & 0.45 & 0.28 & 0.13 & 0.16 & 0.05 & 0.06 \\ - 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 & & 0.19 & -0.04 & 0.33 & 0.09 & 0.22 & & & -0.01 & 0.34 & 0.47 & 0.30 & 0.11 & -0.17 & 0.13 & -0.02 & & 0.19 & 0.04 & 0.33 & 0.09 & 0.22 & & & 0.01 & 0.34 & 0.47 & 0.30 & 0.11 & 0.17 & 0.13 & 0.02 \\ - 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 & & 0.35 & 0.18 & 0.27 & -0.24 & -0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & -0.28 & -0.07 & & 0.35 & 0.18 & 0.27 & 0.24 & 0.03 & & & 0.02 & 0.25 & 0.27 & 0.24 & 0.10 & 0.14 & 0.28 & 0.07 \\ - 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 & & 0.26 & 0.09 & 0.20 & -0.22 & 0.00 & & & -0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & -0.34 & -0.12 & & 0.26 & 0.09 & 0.20 & 0.22 & 0.00 & & & 0.02 & 0.28 & 0.27 & 0.22 & 0.14 & 0.11 & 0.34 & 0.12 \\ - 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 & & 0.02 & -0.08 & 0.21 & -0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & -0.03 & -0.23 & 0.07 & -0.08 & & 0.02 & 0.08 & 0.21 & 0.02 & 0.18 & 0.05 & 0.05 & 0.00 & 0.20 & 0.33 & 0.20 & 0.03 & 0.23 & 0.07 & 0.08 \\ - 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 & & 0.16 & 0.00 & 0.29 & -0.03 & 0.19 & 0.02 & 0.01 & -0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & -0.30 & -0.13 & & 0.16 & 0.00 & 0.29 & 0.03 & 0.19 & 0.02 & 0.01 & 0.04 & 0.36 & 0.35 & 0.23 & 0.18 & 0.05 & 0.30 & 0.13 \\ - 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? & & 0.21 & 0.05 & 0.14 & -0.18 & -0.01 & & & -0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & -0.32 & #NOM ? & & 0.21 & 0.05 & 0.14 & 0.18 & 0.01 & & & 0.01 & 0.28 & 0.28 & 0.21 & 0.15 & 0.07 & 0.32 & #NOM ? \\ - 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? & & 0.02 & -0.13 & 0.15 & -0.08 & 0.10 & & & -0.01 & 0.22 & 0.34 & 0.18 & 0.01 & -0.26 & 0.02 & #NOM ? & & 0.02 & 0.13 & 0.15 & 0.08 & 0.10 & & & 0.01 & 0.22 & 0.34 & 0.18 & 0.01 & 0.26 & 0.02 & #NOM ? \\ - 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? & & 0.23 & 0.12 & 0.12 & -0.24 & -0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & -0.03 & 0.08 & -0.30 & #NOM ? & & 0.23 & 0.12 & 0.12 & 0.24 & 0.06 & & & 0.00 & 0.09 & 0.12 & 0.12 & 0.03 & 0.08 & 0.30 & #NOM ? \\ - 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? & & 0.01 & 0.05 & -0.02 & -0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & -0.02 & -0.08 & -0.14 & #NOM ? & & 0.01 & 0.05 & 0.02 & 0.01 & 0.14 & 0.03 & 0.05 & 0.01 & 0.15 & 0.26 & 0.19 & 0.02 & 0.08 & 0.14 & #NOM ? \\ - 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & -0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & -0.42 & #NOM ? & & 0.27 & 0.12 & 0.40 & 0.13 & 0.29 & 0.08 & 0.06 & 0.01 & 0.48 & 0.46 & 0.35 & 0.30 & 0.18 & 0.42 & #NOM ? \\ - 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & -0.02 & 0.06 & 0.20 & 0.15 & -0.12 & -0.11 & -0.42 & #NOM ? & & 0.05 & 0.05 & 0.06 & & 0.15 & 0.00 & 0.03 & 0.02 & 0.06 & 0.20 & 0.15 & 0.12 & 0.11 & 0.42 & #NOM ? \\ - 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? & & -0.04 & -0.06 & -0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & -0.16 & -0.15 & #NOM ? & & 0.04 & 0.06 & 0.09 & 0.00 & 0.00 & & & 0.00 & 0.15 & 0.24 & 0.14 & 0.00 & 0.16 & 0.15 & #NOM ? \\ - 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? & & 0.27 & 0.09 & 0.19 & -0.10 & -0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & -0.36 & #NOM ? & & 0.27 & 0.09 & 0.19 & 0.10 & 0.10 & & & 0.00 & 0.34 & 0.34 & 0.26 & 0.20 & 0.11 & 0.36 & #NOM ? \\ - 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? & & 0.16 & 0.09 & 0.03 & -0.25 & -0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & -0.03 & 0.04 & -0.33 & #NOM ? & & 0.16 & 0.09 & 0.03 & 0.25 & 0.25 & & & 0.01 & 0.09 & 0.12 & 0.11 & 0.03 & 0.04 & 0.33 & #NOM ? \\ - 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 52 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 & & -0.06 & -0.16 & 0.04 & & 0.10 & -0.04 & -0.01 & -0.03 & 0.03 & 0.08 & 0.00 & -0.14 & -0.21 & -0.25 & -0.23 & & 0.06 & 0.16 & 0.04 & & 0.10 & 0.04 & 0.01 & 0.03 & 0.03 & 0.08 & 0.00 & 0.14 & 0.21 & 0.25 & 0.23 \\ - 53 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 54 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 & & 0.01 & -0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & -0.01 & 0.24 & 0.19 & 0.09 & 0.14 & -0.02 & -0.24 & -0.13 & & 0.01 & 0.09 & 0.16 & 0.11 & 0.06 & 0.00 & 0.01 & 0.01 & 0.24 & 0.19 & 0.09 & 0.14 & 0.02 & 0.24 & 0.13 \\ - 55 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 & & 0.00 & -0.10 & 0.15 & 0.07 & 0.06 & -0.01 & 0.00 & -0.08 & 0.26 & 0.22 & 0.11 & 0.16 & -0.03 & -0.24 & -0.14 & & 0.00 & 0.10 & 0.15 & 0.07 & 0.06 & 0.01 & 0.00 & 0.08 & 0.26 & 0.22 & 0.11 & 0.16 & 0.03 & 0.24 & 0.14 \\ - 56 & & 6 & 56 & $^1B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 & & 0.25 & 0.11 & 0.10 & -0.20 & -0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & -0.29 & -0.08 & & 0.25 & 0.11 & 0.10 & 0.20 & 0.05 & & & 0.00 & 0.25 & 0.25 & 0.20 & 0.13 & 0.12 & 0.29 & 0.08 \\ - 57 & & 6 & 56 & $^1A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 & & 0.17 & 0.10 & 0.00 & -0.10 & -0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & -0.04 & 0.09 & -0.29 & -0.10 & & 0.17 & 0.10 & 0.00 & 0.10 & 0.04 & & & 0.00 & 0.07 & 0.07 & 0.08 & 0.04 & 0.09 & 0.29 & 0.10 \\ - 58 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? & & 0.06 & -0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & -0.02 & 0.24 & 0.39 & 0.23 & -0.02 & -0.26 & 0.27 & #NOM ? & & 0.06 & 0.10 & 0.35 & 0.06 & 0.27 & 0.09 & 0.07 & 0.02 & 0.24 & 0.39 & 0.23 & 0.02 & 0.26 & 0.27 & #NOM ? \\ - 59 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & -0.01 & 0.22 & 0.40 & 0.28 & -0.03 & -0.19 & 0.24 & #NOM ? & & 0.14 & 0.00 & 0.35 & 0.07 & 0.30 & 0.12 & 0.08 & 0.01 & 0.22 & 0.40 & 0.28 & 0.03 & 0.19 & 0.24 & #NOM ? \\ - 60 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? & & 0.50 & -0.02 & 0.43 & -0.04 & 0.27 & 0.05 & 0.06 & -0.03 & 0.31 & 0.35 & 0.22 & 0.06 & -0.07 & -0.01 & #NOM ? & & 0.50 & 0.02 & 0.43 & 0.04 & 0.27 & 0.05 & 0.06 & 0.03 & 0.31 & 0.35 & 0.22 & 0.06 & 0.07 & 0.01 & #NOM ? \\ - 61 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? & & -0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & -0.03 & 0.19 & 0.31 & 0.22 & -0.03 & -0.10 & -0.01 & #NOM ? & & 0.47 & 0.01 & 0.32 & & 0.27 & 0.04 & 0.05 & 0.03 & 0.19 & 0.31 & 0.22 & 0.03 & 0.10 & 0.01 & #NOM ? \\ - 62 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? & & -0.55 & -0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & -0.01 & 0.19 & 0.21 & -0.03 & -0.01 & -0.49 & 0.60 & #NOM ? & & 0.55 & 0.49 & 0.38 & & 0.26 & 0.08 & 0.11 & 0.01 & 0.19 & 0.21 & 0.03 & 0.01 & 0.49 & 0.60 & #NOM ? \\ - 63 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? & & 0.10 & -0.12 & 0.30 & -0.04 & 0.21 & & & -0.01 & 0.28 & 0.42 & 0.24 & 0.04 & -0.26 & -0.11 & #NOM ? & & 0.10 & 0.12 & 0.30 & 0.04 & 0.21 & & & 0.01 & 0.28 & 0.42 & 0.24 & 0.04 & 0.26 & 0.11 & #NOM ? \\ - 64 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? & & 0.24 & 0.11 & 0.14 & -0.34 & -0.03 & & & -0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? & & 0.24 & 0.11 & 0.14 & 0.34 & 0.03 & & & 0.01 & 0.18 & 0.19 & 0.16 & 0.06 & 0.11 & 0.05 & #NOM ? \\ - 65 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & -0.01 & -0.04 & #NOM ? & & 0.43 & 0.08 & 0.34 & & 0.11 & & & 0.01 & 0.35 & 0.43 & 0.31 & 0.14 & 0.01 & 0.04 & #NOM ? \\ - 66 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? & & 0.12 & -0.05 & 0.26 & -0.06 & 0.19 & & & -0.01 & 0.23 & 0.39 & 0.25 & 0.00 & -0.24 & 0.18 & #NOM ? & & 0.12 & 0.05 & 0.26 & 0.06 & 0.19 & & & 0.01 & 0.23 & 0.39 & 0.25 & 0.00 & 0.24 & 0.18 & #NOM ? \\ - 67 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & -0.14 & 0.19 & -0.08 & #NOM ? & & 0.22 & 0.18 & 0.55 & & 0.18 & 0.12 & 0.07 & 0.03 & 0.08 & 0.08 & 0.11 & 0.14 & 0.19 & 0.08 & #NOM ? \\ - 68 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? & & 0.25 & -0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & -0.03 & 0.03 & 0.06 & 0.02 & -0.16 & -0.09 & -0.14 & #NOM ? & & 0.25 & 0.08 & 0.40 & & 0.15 & 0.04 & 0.02 & 0.03 & 0.03 & 0.06 & 0.02 & 0.16 & 0.09 & 0.14 & #NOM ? \\ - 69 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? & & 0.02 & -0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & -0.02 & 0.16 & 0.10 & 0.04 & 0.04 & -0.03 & -0.16 & #NOM ? & & 0.02 & 0.09 & 0.33 & & 0.05 & 0.02 & 0.01 & 0.02 & 0.16 & 0.10 & 0.04 & 0.04 & 0.03 & 0.16 & #NOM ? \\ - 70 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & -0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & -0.04 & #NOM ? & & 0.35 & 0.03 & 0.54 & & 0.27 & 0.14 & 0.09 & 0.01 & 0.27 & 0.26 & 0.18 & 0.09 & 0.06 & 0.04 & #NOM ? \\ - 71 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 72 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? & & 0.00 & -0.10 & 0.34 & & 0.07 & 0.01 & -0.01 & -0.03 & 0.16 & 0.11 & 0.04 & 0.04 & -0.04 & -0.15 & #NOM ? & & 0.00 & 0.10 & 0.34 & & 0.07 & 0.01 & 0.01 & 0.03 & 0.16 & 0.11 & 0.04 & 0.04 & 0.04 & 0.15 & #NOM ? \\ - 73 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? & & -0.05 & -0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & -0.02 & 0.22 & 0.06 & -0.01 & 0.01 & -0.09 & -0.20 & #NOM ? & & 0.05 & 0.15 & 0.29 & & 0.01 & 0.02 & 0.00 & 0.02 & 0.22 & 0.06 & 0.01 & 0.01 & 0.09 & 0.20 & #NOM ? \\ - 74 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 75 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? & & 0.09 & -0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & -0.01 & 0.11 & 0.04 & 0.01 & -0.02 & 0.00 & -0.14 & #NOM ? & & 0.09 & 0.06 & 0.39 & & 0.05 & 0.04 & 0.02 & 0.01 & 0.11 & 0.04 & 0.01 & 0.02 & 0.00 & 0.14 & #NOM ? \\ - 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? & & -0.12 & -0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & -0.03 & 0.06 & 0.07 & 0.03 & -0.14 & -0.03 & -0.11 & #NOM ? & & 0.12 & 0.02 & 0.48 & & 0.18 & 0.02 & 0.04 & 0.03 & 0.06 & 0.07 & 0.03 & 0.14 & 0.03 & 0.11 & #NOM ? \\ - 77 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & -0.02 & 0.18 & 0.17 & 0.12 & -0.03 & 0.04 & -0.09 & #NOM ? & & 0.58 & 0.02 & 0.57 & & 0.30 & 0.06 & 0.06 & 0.02 & 0.18 & 0.17 & 0.12 & 0.03 & 0.04 & 0.09 & #NOM ? \\ - 78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & & & 0.48 & 0.29 & 0.40 & & 0.54 & 0.43 & 0.22 & 0.00 & 0.47 & 0.43 & 0.39 & 0.26 & 0.33 & & \\ - 79 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 80 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 81 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 82 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 83 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 84 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 85 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 86 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? & & & & & & & & & & & & & & & & #NOM ? & & & & & & & & & & & & & & & & #NOM ? \\ - 87 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 & & 0.06 & 0.00 & 0.00 & -0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & -0.06 & -0.06 & -0.24 & -0.15 & & 0.06 & 0.00 & 0.00 & 0.18 & 0.02 & 0.00 & 0.01 & 0.01 & 0.14 & 0.19 & 0.13 & 0.06 & 0.06 & 0.24 & 0.15 \\ - 88 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & & \\ - 89 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? & & -0.46 & -0.55 & 0.06 & -0.01 & 0.03 & -0.02 & 0.02 & -0.01 & 0.00 & -0.02 & -0.20 & -0.18 & -0.54 & 0.15 & #NOM ? & & 0.46 & 0.55 & 0.06 & 0.01 & 0.03 & 0.02 & 0.02 & 0.01 & 0.00 & 0.02 & 0.20 & 0.18 & 0.54 & 0.15 & #NOM ? \\ - 90 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? & & 0.03 & -0.04 & -0.04 & -0.13 & -0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & -0.10 & -0.29 & #NOM ? & & 0.03 & 0.04 & 0.04 & 0.13 & 0.03 & & & 0.00 & 0.20 & 0.25 & 0.15 & 0.03 & 0.10 & 0.29 & #NOM ? \\ - 91 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? & & 0.11 & -0.17 & 0.12 & -0.36 & -0.12 & & & -0.02 & -0.02 & 0.02 & 0.20 & -0.12 & -0.15 & -0.53 & #NOM ? & & 0.11 & 0.17 & 0.12 & 0.36 & 0.12 & & & 0.02 & 0.02 & 0.02 & 0.20 & 0.12 & 0.15 & 0.53 & #NOM ? \\ - 92 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? & & -0.06 & 0.10 & 0.11 & -0.41 & 0.12 & 0.00 & 0.03 & 0.00 & -0.11 & 0.05 & 0.07 & -0.33 & -0.11 & -0.06 & #NOM ? & & 0.06 & 0.10 & 0.11 & 0.41 & 0.12 & 0.00 & 0.03 & 0.00 & 0.11 & 0.05 & 0.07 & 0.33 & 0.11 & 0.06 & #NOM ? \\ - 93 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? & & 0.18 & 0.13 & 0.08 & -0.13 & -0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & -0.21 & #NOM ? & & 0.18 & 0.13 & 0.08 & 0.13 & 0.04 & & & 0.00 & 0.22 & 0.26 & 0.22 & 0.06 & 0.07 & 0.21 & #NOM ? \\ - 94 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? & & -0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & -0.08 & 0.07 & 0.09 & -0.31 & -0.10 & -0.10 & #NOM ? & & 0.04 & 0.13 & 0.22 & & 0.15 & 0.04 & 0.05 & 0.02 & 0.08 & 0.07 & 0.09 & 0.31 & 0.10 & 0.10 & #NOM ? \\ - 95 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? & & 0.21 & 0.13 & 0.18 & -0.15 & -0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & -0.22 & #NOM ? & & 0.21 & 0.13 & 0.18 & 0.15 & 0.02 & & & 0.01 & 0.26 & 0.29 & 0.24 & 0.09 & 0.07 & 0.22 & #NOM ? \\ - 96 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? & & 0.11 & 0.17 & -0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & -0.01 & 0.03 & -0.13 & #NOM ? & & 0.11 & 0.17 & 0.07 & 0.03 & 0.15 & 0.05 & 0.06 & 0.03 & 0.16 & 0.29 & 0.25 & 0.01 & 0.03 & 0.13 & #NOM ? \\ - 97 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? & & 0.05 & 0.05 & -0.13 & -0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & -0.06 & -0.14 & #NOM ? & & 0.05 & 0.05 & 0.13 & 0.01 & 0.07 & & & 0.02 & 0.15 & 0.26 & 0.19 & 0.01 & 0.06 & 0.14 & #NOM ? \\ - \end{tabular} + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ + 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 \\ + 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 \\ + 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 \\ + 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 \\ + 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 \\ + 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 \\ + 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 \\ + 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 \\ + 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 \\ + 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 \\ + 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & \\ + 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 \\ + 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 \\ + 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 \\ + 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 \\ + 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 \\ + 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 \\ + 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 \\ + 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 \\ + 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\ + 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\ + 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} \\ + 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\ + 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\ + 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\ + 26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\ + 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\ + 28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\ + 29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\ + 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\ + 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\ + 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\ + 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\ + 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\ + 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\ + 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} \\ + 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} \\ + 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? \\ + 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? \\ + 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? \\ + 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? \\ + 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} \\ + 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? \\ + 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? \\ + 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} \\ + 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? \\ + 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} \\ + 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? \\ + 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? \\ + 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? \\ + 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} \\ + 52 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\ + 53 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\ + 54 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\ + 55 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\ + 56 & & 6 & 56 & $^1B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\ + 57 & & 6 & 56 & $^1A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\ + 58 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? \\ + 59 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? \\ + 60 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? \\ + 61 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? \\ + 62 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? \\ + 63 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? \\ + 64 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? \\ + 65 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? \\ + 66 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? \\ + 67 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? \\ + 68 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? \\ + 69 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? \\ + 70 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? \\ + 71 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? \\ + 72 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? \\ + 73 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? \\ + 74 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? \\ + 75 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? \\ + 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? \\ + 77 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? \\ + 78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} \\ + 79 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? \\ + 80 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? \\ + 81 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? \\ + 82 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? \\ + 83 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? \\ + 84 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? \\ + 85 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? \\ + 86 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? \\ + 87 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\ + 88 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} \\ + 89 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? \\ + 90 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? \\ + 91 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? \\ + 92 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? \\ + 93 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? \\ + 94 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? \\ + 95 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? \\ + 96 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? \\ + 97 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? \\ +\end{tabular} \ No newline at end of file diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index dbc45c49..348399a9 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.11 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.48 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.07 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.76 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.84 _ _ true diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 912c280a..8b5e6051 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 32cc6968..7f987e7c 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.88 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ true 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 _ _ true diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 3afd9a60..942800c1 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.00 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.84 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.03 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.49 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.92 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.83 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 5.96 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.73 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.83 _ _ true diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 5d1f03b3..3a3f515d 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.21 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.61 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 2d5acdc5..ee4e35a0 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.62 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.68 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.58 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.83 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.57 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.74 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.72 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.98 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ true diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index af24accc..4b168b38 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,14 +8,14 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.06 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.52 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.57 _ _ false diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index 16872f47..18db3576 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 6b25d754..3d1778b2 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.61 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.86 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.90 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.11 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.99 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 84% rename from static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 0ea1998c..cc916ab2 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.64 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.12 _ _ false 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.68 _ _ false 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 2dfa61b6..9908810b 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.72 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.84 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.57 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.29 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.42 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.55 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.26 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index b4dbf54b..d30b0b6b 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index 09bb7003..2ead875e 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.29 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.06 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.12 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.63 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.12 _ _ false diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index da3697f2..81e86f49 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.60 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.32 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.24 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.51 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index f4035f78..b8c5027f 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.03 85.3 _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.02 84.1 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.79 85.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 84.1 _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.02 0.0 _ true 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 88.6 _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 88.4 0.471 true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.75 79.8 0.001 true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 76.2 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 76.2 _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.27 74.8 _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.34 83.5 _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 86.6 _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.0 _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.01 95.6 _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.7 _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 97.9 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.20 86.6 _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.56 96.0 _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.71 95.6 _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.14 97.7 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 97.9 _ false diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 36fee363..1179fa86 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,13 +8,13 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};double) 6.85 _ _ true 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.65 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.96 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.18 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.48 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.31 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index 93e5621f..341ae124 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.44 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.40 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.27 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.83 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.50 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.32 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.72 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.05 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index d5d15215..3f0c7785 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.10 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.00 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.25 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.65 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.32 _ _ false diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index 38a4ea5a..c2608a4b 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.31 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.13 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.80 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.75 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.17 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.73 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.59 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.78 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.94 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index 9bc0d72e..e635722a 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.18 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.60 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.55 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.78 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.74 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.23 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.74 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.72 _ _ false diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index dc89869c..adfa4eae 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.20 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.46 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.41 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.86 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.77 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.62 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.02 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 78% rename from static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 94d9a1ae..80fa2e6f 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.95 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.35 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.80 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.67 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.50 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 78% rename from static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 4c699fc9..ff61225c 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.37 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.69 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.64 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.08 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.92 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.52 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.74 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.06 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index f7a6ba43..6737b221 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.49 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ true 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.96 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.50 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.77 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.72 _ _ false 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 7.14 _ _ true 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.96 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.45 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.81 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.19 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.39 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index aed9a761..2079425c 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,11 +8,11 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.08 _ _ false 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 6.22 _ _ true - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.64 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.88 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.24 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat index 8dfd2c90..b1272ea8 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.81 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.99 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.55 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat index cdc50d35..f93e2ea6 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.21 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};double) 2.34 _ _ true - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.42 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.54 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};double) 4.19 _ _ true - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.18 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};double) 2.35 _ _ true diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat index cad86dac..c6066341 100644 --- a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.75 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat index fa95ac33..14b7ceef 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 87.2 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 85.3 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 87.2 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 85.3 0.000 false 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.40 1.1 0.000 true - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 89.2 0.378 false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 89.2 0.378 false 1 1 A_1 3 1 A_1 (\mathrm{V};double) 5.89 51.7 0.003 true - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 97.0 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.1 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.1 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 97.0 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.88 97.1 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.52 98.1 _ false 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.39 4.2 _ true diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat index 762fe875..a0a4403a 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.69 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat index ba3edaa5..22be211d 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.03 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.07 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat index fcdb8631..3009b6aa 100644 --- a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.73 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat index ba214a95..eb013d0a 100644 --- a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.84 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat index 1290a0bc..8e25954c 100644 --- a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.90 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.43 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.15 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.67 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat index 956a8ba3..994e2d9e 100644 --- a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.89 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.61 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.62 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 73% rename from static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 130511ab..7bc6ad26 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.08 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.48 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 73% rename from static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 165ccb61..37535418 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.11 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.02 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.62 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat index ff09e613..cebb1085 100644 --- a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.46 _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.09 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.63 _ _ false diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat index a1e0e3bb..d9c9233f 100644 --- a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.69 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.76 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.47 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.78 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2.26 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat index 7be76205..f781f8c2 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.71 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.63 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.39 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index 7e2330eb..96f20ab4 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat index a74d4924..9c0c5809 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.28 _ _ false 1 1 A_1 1 1 B_1 (\mathrm{V};double) 4.37 _ _ true 1 1 A_1 2 1 A_1 (\mathrm{V};double) 4.59 _ _ true 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1.97 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.89 _ _ false 1 1 A_1 1 3 B_1 (\mathrm{V};double) 4.30 _ _ true diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat index 51dbe4c2..25bb58f1 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.58 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.34 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat index f9cffeb7..853639d0 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 88.5 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 91.2 0.004 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.94 88.5 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 91.2 0.004 false 1 1 A_1 1 1 B_1 (\mathrm{V};double) 6.12 3.1 0.000 true 1 1 A_1 2 1 A_1 (\mathrm{V};double) 7.10 49.9 0.131 true 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 73.6 0.090 true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.0 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.9 _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 98.0 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.64 96.9 _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 98.2 _ false 1 1 A_1 1 3 B_1 (\mathrm{V};double) 6.05 10.0 _ true diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat index eb288cb8..9f6063aa 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat index 36a71374..650e6360 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.87 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.72 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.43 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat index 68edda35..9c62a13b 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat index f23fad9f..c0b3192e 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.28 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.75 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat index ebda5adb..46b2a84a 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.96 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.74 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.67 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.42 _ _ false diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat index be1d7026..d939edd6 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.81 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.74 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.50 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 77% rename from static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 684f7294..4031477f 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.76 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.66 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 77% rename from static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 79b8fc91..a0708781 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.94 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.87 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat index 0a1975b4..7ce4c515 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 3.27 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.99 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ false diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat index d1778d27..2b5295e8 100644 --- a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.11 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.57 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.95 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index 89621d04..e2f6378b 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index 28c2c2a9..c578a809 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.13 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 8a57cb28..96e8bcc1 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index 4a93ddde..ab112b86 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index d1fbbde4..2a039ce4 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 92.2 1.115 false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 92.2 1.115 false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 93.6 0.009 false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.08 93.5 _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 97.9 _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 1a2ce4b1..057af374 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.36 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.91 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 6c208d5f..0e2315b2 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index 72bf4e17..bf3ba578 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.14 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index c4d8f93f..9aa54313 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index 143a8802..f1eda911 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.31 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 6502543e..8d9120aa 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 77% rename from static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 8c964a56..1ba3bea8 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 77% rename from static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8b300cb8..1e1de846 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.24 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.26 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index 1dcf8a99..fd14fa5d 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.19 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index a9cc95f9..69352fc5 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false + 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat index be931218..51da2d8e 100644 --- a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.31 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.08 _ _ false diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat index 49fbf141..35372983 100644 --- a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.60 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.20 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.80 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.50 _ _ false diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat index 73f2fca2..ae1e3841 100644 --- a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.49 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.45 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.27 _ _ false diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat index 5324ebc4..0927781e 100644 --- a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.02 87.6 0.000 false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 85.9 _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 88.2 0.025 false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 89.1 0.373 false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 89.1 0.034 false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.3 _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 98.4 _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 96.9 _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.01 96.1 _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 87.6 0.000 false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 85.9 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 88.2 0.025 false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 89.1 0.373 false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 89.1 0.034 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.56 96.3 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 98.4 _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 96.9 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.31 96.1 _ false diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat index 404a9c6f..aedf49b0 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.11 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.31 _ _ false diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat index 52dd1b9c..ec715222 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.32 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.38 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.15 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.88 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.58 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat index b6b9652f..fe509519 100644 --- a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.08 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.64 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.25 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.28 _ _ false diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat index 3725de11..76b13235 100644 --- a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.26 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.21 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.16 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.51 _ _ false diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat index 31bbcc00..eba599e0 100644 --- a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.50 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.55 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.66 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.39 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.65 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.67 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.98 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat index 1e58f59d..7e810d7c 100644 --- a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.03 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.80 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.11 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.43 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.17 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.57 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 68% rename from static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 679c7407..6e5e5ead 100644 --- a/static/data/abs/maleimide_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.01 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.78 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.18 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.19 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.80 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 68% rename from static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 02997ebb..e4eef0b4 100644 --- a/static/data/abs/maleimide_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.19 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.28 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.23 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.04 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.39 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.85 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.92 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat index e4d7fd42..54d73751 100644 --- a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 0.21 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.42 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.39 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.24 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7.41 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.99 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat index 5ab5e798..f6762b08 100644 --- a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.34 _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index 8bca8665..df59f86b 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.81 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.62 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.90 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index f0d7d69d..6db77701 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -8,17 +8,17 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.19 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.49 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.92 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.89 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.14 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index 6c9c0d30..caf44a79 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.56 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5.97 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index a0e06963..47c61706 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 85.8 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.3 _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 92.7 _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 84.7 _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 92.5 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.63 92.7 _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 91.9 _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 90.2 _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 87.5 _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 71.5 _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true @@ -27,4 +27,4 @@ 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index fc81aa4a..cbea25d4 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.01 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.06 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.22 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.09 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 0d3cf3c2..43052570 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.55 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.33 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.30 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.38 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.34 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.29 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.41 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.39 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.57 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.40 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.72 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 1c4adb0f..a0ff6d2b 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,15 +8,15 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.98 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.54 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 010b3476..80b93b0f 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.07 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.14 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.36 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.30 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.54 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 07978995..6c3adb56 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.35 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.67 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.32 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.05 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.09 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.58 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.48 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 20ecdf3c..08acecdf 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.38 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.05 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.08 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.21 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.39 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.34 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 81% rename from static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index be853a55..30cfbda3 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.69 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.93 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.11 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.07 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 81% rename from static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 75e7ccf6..193e42f4 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.27 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.11 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.03 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.16 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.22 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.23 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.31 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.26 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.47 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.44 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 2ca519c2..b4c57833 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -8,18 +8,18 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 0.10 _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.35 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.75 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.10 _ _ false 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.02 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 0.11 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.18 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.15 _ _ false 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 0.04 _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 0.43 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.37 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.49 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 3812dacc..20ddcdd5 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.54 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.73 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.78 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.46 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 28072026..987124be 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index dc288e56..a2545056 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.50 _ _ false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 2.55 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.15 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.53 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.42 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.59 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 93b4ae8e..02125128 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.55 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.17 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.72 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 6c945199..6b85864c 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -8,8 +8,8 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 93.2 0.000 false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 93.2 0.000 false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.26 0.3 0.000 false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 92.4 0.038 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 99.2 _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 98.5 _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 92.4 0.038 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 98.5 _ false diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index 34c350bb..bb29efed 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,6 +8,6 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false 1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 5.51 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index b895e421..5b73ed60 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.06 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.33 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.73 _ _ false diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index e34223da..d4ecca9c 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.00 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 89f4f458..7d1dc236 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.76 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.30 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.85 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index 3056a6a6..cc093aa2 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.46 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.80 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index c84c8fc0..5f115b96 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.20 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.20 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.87 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.03 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 77% rename from static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ec5f5c1d..a4db47c0 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.18 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.68 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.91 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 77% rename from static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 2e6efbbc..c7de6f17 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.00 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.20 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.88 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.08 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index a8f10b63..dadaeadf 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.02 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.25 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.13 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index 4eb6de38..5acc7bd1 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.18 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 0.01 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 0.36 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.56 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.75 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat index af93bb5d..751af110 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.51 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat index 3418272e..08f037fb 100644 --- a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.23 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat index 7aabd7aa..7e829c88 100644 --- a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.92 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat index 0083b37e..76085687 100644 --- a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 87.2 0.755 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 98.0 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 87.2 0.755 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.44 98.0 _ false diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat index 611d8e67..aae5b7eb 100644 --- a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.03 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.85 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat index bc7cc212..43c91758 100644 --- a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.52 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat index f977f0b7..7a0386fa 100644 --- a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.00 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat index 383cbcb9..b1d24335 100644 --- a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.12 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.40 _ _ false diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat index ab4e6d6c..068e8767 100644 --- a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.62 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat index 59483e8b..4ba9406e 100644 --- a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 85% rename from static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index f3701166..fd60d71c 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.33 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.49 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.50 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 84% rename from static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 49571dc3..f05bd52c 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 _ _ false diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat index ff65386e..943d4677 100644 --- a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ false diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat index ad05a232..fa862966 100644 --- a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.41 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.41 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.31 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat index 826f16e8..bc353991 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.54 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat index 8fea1694..89cdf366 100644 --- a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.10 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.25 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat index 6667b7db..fb3662fb 100644 --- a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.60 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat index d2792a04..b9c75fd2 100644 --- a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 85.8 1.182 false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.01 97.7 _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.66 85.8 1.182 false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.48 97.7 _ false diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat index 9ea038ac..df6f7010 100644 --- a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.69 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat index dc65dad5..199ea579 100644 --- a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.22 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.18 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat index d25681c0..7147462b 100644 --- a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.68 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat index ed48e1e8..73f349cc 100644 --- a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.02 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.45 _ _ false diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat index 84af2316..71028be3 100644 --- a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.04 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.21 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat index cf8a14ae..823f23cb 100644 --- a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.24 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.73 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.71 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 85% rename from static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7d8e2fd0..191b5d15 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.31 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.09 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.33 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.56 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 84% rename from static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 76555ad7..602d1b9a 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.08 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.56 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 _ _ false diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat index 3ad82944..407184b9 100644 --- a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.29 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.76 _ _ false diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat index 6d3ff769..e9cf6aac 100644 --- a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2.32 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index e09a3ba5..8b087c47 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.85 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index f6de31c5..fc491dff 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.14 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.77 _ _ false diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index f7674015..2b7ecfea 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.17 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.28 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index 2aa76b57..7b1c4883 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 86.4 0.000 false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.02 96.9 _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 86.4 0.000 false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.93 96.9 _ false diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index 19d6f6e4..256dc9e4 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.06 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index c4c0de93..02474f4b 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.13 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.04 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.78 _ _ false diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index cacbbc73..18dd724e 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -8,4 +8,4 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.16 _ _ false diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index c25794c7..ba6c4262 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.07 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.26 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.98 _ _ false diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index 8869f3c9..8ecd9791 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.11 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.05 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.22 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 _ _ false diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index 48625fe7..afe5db96 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.25 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.19 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.36 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.10 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat similarity index 85% rename from static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat rename to static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index feeb1405..032e0f1b 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2) [Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.10 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.92 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat similarity index 85% rename from static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat rename to static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 446dcbe3..1bc1e2b4 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2) [TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.16 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.15 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.27 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.06 _ _ false diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index a88c0152..8bf7d9a0 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.29 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.26 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.40 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index 39968f6e..ea978322 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.03 _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.01 _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2.14 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.90 _ _ false From d337def4268a2cfbd82ad36ef2fa23c3bfe8d548 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 1 Sep 2020 17:39:29 +0200 Subject: [PATCH 08/24] Add geometries metadata for QUEST#5 --- static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat | 2 +- 170 files changed, 170 insertions(+), 170 deletions(-) diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 348399a9..37b57497 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 8b5e6051..5f8796de 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index 7f987e7c..baa4d47a 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 942800c1..0bdf13db 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 3a3f515d..05ba86bc 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index ee4e35a0..9f16438a 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 4b168b38..94619e80 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index 18db3576..79692af3 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 3d1778b2..1342f54c 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index cc916ab2..b8f72db3 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 0ffac46f..f75bd7af 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 9908810b..9d4188b1 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index d30b0b6b..f22e26c6 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index 2ead875e..b632a046 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index 81e86f49..afe1159d 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index b8c5027f..a0479cca 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 1179fa86..9a6a3a8b 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index 341ae124..d37c564b 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 3f0c7785..1f7a3d93 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index c2608a4b..538bbbe5 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index e635722a..d7a597c5 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index adfa4eae..fd8c39c7 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 80fa2e6f..31492aec 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ff61225c..30c4446a 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index 6737b221..e5da7edf 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index 2079425c..13a1c36f 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat index cd5da772..a31aeef4 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat index b1272ea8..d7052586 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat index b22a751a..78eaac77 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat index f93e2ea6..802e7bf8 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat index c6066341..b6d3207d 100644 --- a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat index 14b7ceef..c90363c2 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat index a0a4403a..cc4ac062 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat index 22be211d..bf7452ea 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat index 3009b6aa..e6ae13b4 100644 --- a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat index eb013d0a..821d6ed9 100644 --- a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat index 8e25954c..d99de226 100644 --- a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat index 994e2d9e..f2473036 100644 --- a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7bc6ad26..0fcd87b9 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 37535418..dcbffc7d 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat index cebb1085..78542b07 100644 --- a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat index d9c9233f..9231cd60 100644 --- a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat index 8f829f5c..ab8c41c7 100644 --- a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat index f781f8c2..6410f484 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index 96f20ab4..90c168d1 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat index 9c0c5809..71fe4af6 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat index 25bb58f1..51e2692d 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat index 853639d0..ac88668b 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat index 9f6063aa..63529bc1 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat index 650e6360..8e1076f4 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat index 9c62a13b..782b3058 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat index c0b3192e..b8f802c2 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat index 46b2a84a..846f88b7 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat index d939edd6..071ba2cc 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 4031477f..481ca947 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index a0708781..ad4d74fd 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat index 7ce4c515..7da1e476 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat index 2b5295e8..3f0d2943 100644 --- a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat index e07bca4d..96016190 100644 --- a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index e2f6378b..4b144826 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index c578a809..c0f8a7fb 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 96e8bcc1..194dca7e 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index ab112b86..f858b505 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index 2a039ce4..55df42d6 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 057af374..49685cd2 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index 0e2315b2..d9c51155 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index bf3ba578..61b831aa 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index 9aa54313..c20dab6b 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index f1eda911..c2c874fa 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index 8d9120aa..ce6828a7 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 1ba3bea8..ffdd89f4 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 1e1de846..245a07d9 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index fd14fa5d..410829b5 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index 69352fc5..96c9bd50 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat index e7f0b208..539dd029 100644 --- a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat index 51da2d8e..8f9faaf9 100644 --- a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat index df7f4e55..5a942b4a 100644 --- a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat index 35372983..3801ea66 100644 --- a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat index ae1e3841..ba67854d 100644 --- a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat index 0927781e..9dbbdf25 100644 --- a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat index aedf49b0..54705fb7 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat index ec715222..90aad0fa 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat index fe509519..c54c9eb2 100644 --- a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat index 76b13235..89e4b893 100644 --- a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat index eba599e0..ba09887b 100644 --- a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat index 7e810d7c..25a7951d 100644 --- a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 6e5e5ead..be8eda8d 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index e4eef0b4..09f6aeac 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat index 54d73751..43f8d38f 100644 --- a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat index f6762b08..b5552ef9 100644 --- a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat index a5222481..24a574f6 100644 --- a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index df59f86b..1156134d 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 4f8f5949..f4ee8f0c 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 6db77701..380da9e7 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index caf44a79..c05d11a5 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 47c61706..421ab65f 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index cbea25d4..04a9dfb5 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 43052570..dd2c7087 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index a0ff6d2b..5daeaf61 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 80b93b0f..937e615a 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 6c3adb56..12e7ffd3 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 08acecdf..cb6f3ca4 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 30cfbda3..7da90403 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 193e42f4..8efb76d3 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index b4c57833..3dd01c98 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 4cebe03e..5ca4a7cc 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 20ddcdd5..6044eb46 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 987124be..a159d7be 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index a2545056..2bce2620 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 02125128..20411d2d 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index 6b85864c..a91d2d4f 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index bb29efed..33dbdd02 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index 5b73ed60..b465bdd9 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index d4ecca9c..236f5264 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 7d1dc236..58b5dd60 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index cc093aa2..1b101e92 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index 5f115b96..697ffdc6 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index a4db47c0..8554cd72 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index c7de6f17..95342f93 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index dadaeadf..5cdea93c 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index 5acc7bd1..f7efed23 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat index 6c9db60c..47f77a83 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat index 751af110..b2dfa42b 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat index bf276da1..a32a0010 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat index 08f037fb..1855e6ee 100644 --- a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat index 7e829c88..ffed0a93 100644 --- a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat index 76085687..01147027 100644 --- a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat index aae5b7eb..355c17db 100644 --- a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat index 43c91758..1ca76ed3 100644 --- a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat index 7a0386fa..325ef771 100644 --- a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat index b1d24335..45fdf416 100644 --- a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat index 068e8767..b0147560 100644 --- a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat index 4ba9406e..e090f75c 100644 --- a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index fd60d71c..8ab806a9 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index f05bd52c..d4232beb 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat index 943d4677..dddc024f 100644 --- a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat index fa862966..41f241a5 100644 --- a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat index 320198f1..bdab1e2a 100644 --- a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat index bc353991..db839cb7 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat index 011d5a66..80fbc0ed 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat index 89cdf366..5af8ee67 100644 --- a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat index fb3662fb..f2d80609 100644 --- a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat index b9c75fd2..0dd4c3f8 100644 --- a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat index df6f7010..397e4ca6 100644 --- a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat index 199ea579..3a291771 100644 --- a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat index 7147462b..2d8e5afa 100644 --- a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat index 73f349cc..6b9d2174 100644 --- a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat index 71028be3..3433f2e7 100644 --- a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat index 823f23cb..9bb803ba 100644 --- a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 191b5d15..832e2263 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 602d1b9a..b70854fd 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat index 407184b9..b55a3852 100644 --- a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat index e9cf6aac..3b7f201d 100644 --- a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat index 32df32f1..962d1ea5 100644 --- a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3/cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index 8b087c47..f3c24a59 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index 385aa7d7..ce63fe9a 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(2.5),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index fc491dff..c802b9fb 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : ADC(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index 2b7ecfea..4c6a2cce 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index 7b1c4883..40495c55 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CC3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index 256dc9e4..cfd7d78e 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCCSDT-3,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index 02474f4b..535f9d18 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD(2),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index 18dd724e..cc5d2f3f 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSDR(3),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index ba6c4262..46a79a6f 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index 8ecd9791..fa949009 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : CIS(D),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index afe5db96..c3b84c93 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SCS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 032e0f1b..4eaedf2c 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 1bc1e2b4..2e75b2c0 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index 8bf7d9a0..9123c846 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : SOS-CC2,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index ea978322..bc46fbe1 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : STEOM-CCSD,aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat index ad044f9f..f7ffe71b 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -2,7 +2,7 @@ # Comment : # code : # method : TBE(FC),aug-cc-pVTZ -# geom : +# geom : CC3,aug-cc-pVTZ # DOI : # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe From faa9c054499180c50af4ffce5975f05284cd470c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Tue, 1 Sep 2020 18:12:16 +0200 Subject: [PATCH 09/24] Add QUEST#5 geometries --- static/data/structures/aza-naphthalene.xyz | 16 +++++++++++++++ static/data/structures/benzoquinone.xyz | 14 +++++++++++++ .../data/structures/cyclopentadienethione.xyz | 12 +++++++++++ static/data/structures/cyclopentadienone.xyz | 12 +++++++++++ static/data/structures/hexatriene.xyz | 16 +++++++++++++++ static/data/structures/maleimide.xyz | 12 +++++++++++ static/data/structures/naphthalene.xyz | 20 +++++++++++++++++++ static/data/structures/nitroxyl.xyz | 5 +++++ static/data/structures/streptocyanine-c3.xyz | 14 +++++++++++++ static/data/structures/streptocyanine-c5.xyz | 18 +++++++++++++++++ static/data/structures/thioacrolein.xyz | 10 ++++++++++ 11 files changed, 149 insertions(+) create mode 100644 static/data/structures/aza-naphthalene.xyz create mode 100644 static/data/structures/benzoquinone.xyz create mode 100644 static/data/structures/cyclopentadienethione.xyz create mode 100644 static/data/structures/cyclopentadienone.xyz create mode 100644 static/data/structures/hexatriene.xyz create mode 100644 static/data/structures/maleimide.xyz create mode 100644 static/data/structures/naphthalene.xyz create mode 100644 static/data/structures/nitroxyl.xyz create mode 100644 static/data/structures/streptocyanine-c3.xyz create mode 100644 static/data/structures/streptocyanine-c5.xyz create mode 100644 static/data/structures/thioacrolein.xyz diff --git a/static/data/structures/aza-naphthalene.xyz b/static/data/structures/aza-naphthalene.xyz new file mode 100644 index 00000000..da5e732d --- /dev/null +++ b/static/data/structures/aza-naphthalene.xyz @@ -0,0 +1,16 @@ +14 +^1A_g,CC3/cc-pVTZ +C 0.00000000 0.70770032 0.00000000 +C 0.00000000 -0.70770032 0.00000000 +C 2.25666080 0.70974464 0.00000000 +C -2.25666080 0.70974464 0.00000000 +C 2.25666080 -0.70974464 0.00000000 +C -2.25666080 -0.70974464 0.00000000 +N 1.15520116 1.42251481 0.00000000 +N -1.15520116 1.42251481 0.00000000 +N 1.15520116 -1.42251481 0.00000000 +N -1.15520116 -1.42251481 0.00000000 +H 3.19442032 1.24604053 0.00000000 +H -3.19442032 1.24604053 0.00000000 +H 3.19442032 -1.24604053 0.00000000 +H -3.19442032 -1.24604053 0.00000000 \ No newline at end of file diff --git a/static/data/structures/benzoquinone.xyz b/static/data/structures/benzoquinone.xyz new file mode 100644 index 00000000..eb5cd61e --- /dev/null +++ b/static/data/structures/benzoquinone.xyz @@ -0,0 +1,14 @@ +12 +^1A_g,CC3,aug-cc-pVTZ +C 1.43654376 0.00000000 0.00000000 +C -1.43654376 0.00000000 0.00000000 +C 0.67018012 1.26325165 0.00000000 +C 0.67018012 -1.26325165 0.00000000 +C -0.67018012 1.26325165 0.00000000 +C -0.67018012 -1.26325165 0.00000000 +O 2.65968513 0.00000000 0.00000000 +O -2.65968513 0.00000000 0.00000000 +H 1.25530716 2.17131386 0.00000000 +H 1.25530716 -2.17131386 0.00000000 +H -1.25530716 2.17131386 0.00000000 +H -1.25530716 -2.17131386 0.00000000 \ No newline at end of file diff --git a/static/data/structures/cyclopentadienethione.xyz b/static/data/structures/cyclopentadienethione.xyz new file mode 100644 index 00000000..db3d5ec4 --- /dev/null +++ b/static/data/structures/cyclopentadienethione.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.28955986 +C 0.00000000 1.18215089 -0.59082034 +C 0.00000000 -1.18215089 -0.59082034 +C 0.00000000 0.74411969 -1.86472487 +C 0.00000000 -0.74411969 -1.86472487 +S 0.00000000 0.00000000 1.92262669 +H 0.00000000 2.19382547 -0.22612803 +H 0.00000000 -2.19382547 -0.22612803 +H 0.00000000 1.34987932 -2.75652754 +H 0.00000000 -1.34987932 -2.75652754 \ No newline at end of file diff --git a/static/data/structures/cyclopentadienone.xyz b/static/data/structures/cyclopentadienone.xyz new file mode 100644 index 00000000..11ec8af7 --- /dev/null +++ b/static/data/structures/cyclopentadienone.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.76853878 +C 0.00000000 1.19974276 -0.13448057 +C 0.00000000 -1.19974276 -0.13448057 +C 0.00000000 0.74909075 -1.39624830 +C 0.00000000 -0.74909075 -1.39624830 +O 0.00000000 0.00000000 1.98144505 +H 0.00000000 2.21416694 0.22305399 +H 0.00000000 -2.21416694 0.22305399 +H 0.00000000 1.34284493 -2.29584273 +H 0.00000000 -1.34284493 -2.29584273 \ No newline at end of file diff --git a/static/data/structures/hexatriene.xyz b/static/data/structures/hexatriene.xyz new file mode 100644 index 00000000..1f268d0e --- /dev/null +++ b/static/data/structures/hexatriene.xyz @@ -0,0 +1,16 @@ +14 +^1A_g,CC3,aug-cc-pVTZ +C 0.60339339 0.29949761 0.00000000 +C -0.60339339 -0.29949761 0.00000000 +C 1.86027300 -0.41756279 0.00000000 +C -1.86027300 0.41756279 0.00000000 +C 3.06217998 0.17861930 0.00000000 +C -3.06217998 -0.17861930 0.00000000 +H 0.65325904 1.38424312 0.00000000 +H -0.65325904 -1.38424312 0.00000000 +H 1.80329639 -1.50000213 0.00000000 +H -1.80329639 1.50000213 0.00000000 +H 3.14885369 1.25746431 0.00000000 +H -3.14885369 -1.25746431 0.00000000 +H 3.97661154 -0.39587705 0.00000000 +H -3.97661154 0.39587705 0.00000000 \ No newline at end of file diff --git a/static/data/structures/maleimide.xyz b/static/data/structures/maleimide.xyz new file mode 100644 index 00000000..62321d23 --- /dev/null +++ b/static/data/structures/maleimide.xyz @@ -0,0 +1,12 @@ +10 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 1.15016879 0.13317038 +C 0.00000000 -1.15016879 0.13317038 +C 0.00000000 0.66791856 -1.28160874 +C 0.00000000 -0.66791856 -1.28160874 +N 0.00000000 0.00000000 0.91200910 +O 0.00000000 2.28979857 0.53524897 +O 0.00000000 -2.28979857 0.53524897 +H 0.00000000 0.00000000 1.91671213 +H 0.00000000 1.34909216 -2.11477390 +H 0.00000000 -1.34909216 -2.11477390 \ No newline at end of file diff --git a/static/data/structures/naphthalene.xyz b/static/data/structures/naphthalene.xyz new file mode 100644 index 00000000..4be96cac --- /dev/null +++ b/static/data/structures/naphthalene.xyz @@ -0,0 +1,20 @@ +18 +^1A_g,CC3/cc-pVTZ +C 0.00000000 0.70909494 0.00000000 +C 0.00000000 -0.70909494 0.00000000 +C 1.23710973 1.39618950 0.00000000 +C -1.23710973 1.39618950 0.00000000 +C 1.23710973 -1.39618950 0.00000000 +C -1.23710973 -1.39618950 0.00000000 +C 2.42344619 0.70691221 0.00000000 +C -2.42344619 0.70691221 0.00000000 +C 2.42344619 -0.70691221 0.00000000 +C -2.42344619 -0.70691221 0.00000000 +H 1.23239147 2.47628164 0.00000000 +H -1.23239147 2.47628164 0.00000000 +H 1.23239147 -2.47628164 0.00000000 +H -1.23239147 -2.47628164 0.00000000 +H 3.35966148 1.24119417 0.00000000 +H -3.35966148 1.24119417 0.00000000 +H 3.35966148 -1.24119417 0.00000000 +H -3.35966148 -1.24119417 0.00000000 \ No newline at end of file diff --git a/static/data/structures/nitroxyl.xyz b/static/data/structures/nitroxyl.xyz new file mode 100644 index 00000000..edfc1bd3 --- /dev/null +++ b/static/data/structures/nitroxyl.xyz @@ -0,0 +1,5 @@ +3 +^1A^\prime,CC3,aug-cc-pVTZ +O 0.11165478 0.00000000 1.14017824 +N -0.23694895 0.00000000 -0.01899356 +H 0.62529418 0.00000000 -0.62118467 \ No newline at end of file diff --git a/static/data/structures/streptocyanine-c3.xyz b/static/data/structures/streptocyanine-c3.xyz new file mode 100644 index 00000000..84e6570b --- /dev/null +++ b/static/data/structures/streptocyanine-c3.xyz @@ -0,0 +1,14 @@ +12 +^1A_1,CC3,aug-cc-pVTZ +C 0.00000000 0.00000000 0.34618316 +C 0.00000000 1.18691749 -0.36461007 +C 0.00000000 -1.18691749 -0.36461007 +N 0.00000000 2.39335839 0.16339289 +N 0.00000000 -2.39335839 0.16339289 +H 0.00000000 0.00000000 1.42697001 +H 0.00000000 1.15616841 -1.44693238 +H 0.00000000 -1.15616841 -1.44693238 +H 0.00000000 3.21450444 -0.41770640 +H 0.00000000 -3.21450444 -0.41770640 +H 0.00000000 2.53317112 1.16129363 +H 0.00000000 -2.53317112 1.16129363 \ No newline at end of file diff --git a/static/data/structures/streptocyanine-c5.xyz b/static/data/structures/streptocyanine-c5.xyz new file mode 100644 index 00000000..f3bdfb14 --- /dev/null +++ b/static/data/structures/streptocyanine-c5.xyz @@ -0,0 +1,18 @@ +16 +^1A_1,CC3/cc-pVTZ +C 0.00000000 0.00000000 0.24795892 +C 0.00000000 1.23531029 -0.38408683 +C 0.00000000 -1.23531029 -0.38408683 +C 0.00000000 2.38992520 0.37451764 +C 0.00000000 -2.38992520 0.37451764 +N 0.00000000 3.62239341 -0.10342271 +N 0.00000000 -3.62239341 -0.10342271 +H 0.00000000 0.00000000 1.33181441 +H 0.00000000 1.29625530 -1.46127206 +H 0.00000000 -1.29625530 -1.46127206 +H 0.00000000 2.31129176 1.45253262 +H 0.00000000 -2.31129176 1.45253262 +H 0.00000000 4.41659809 0.51113834 +H 0.00000000 -4.41659809 0.51113834 +H 0.00000000 3.80023786 -1.09357830 +H 0.00000000 -3.80023786 -1.09357830 \ No newline at end of file diff --git a/static/data/structures/thioacrolein.xyz b/static/data/structures/thioacrolein.xyz new file mode 100644 index 00000000..b8ebaf32 --- /dev/null +++ b/static/data/structures/thioacrolein.xyz @@ -0,0 +1,10 @@ +8 +^1A^\prime,CC3,aug-cc-pVTZ +C 2.26325482 0.00000000 -0.46737002 +C 0.93372806 0.00000000 -0.65617151 +C 0.00471961 0.00000000 0.45188177 +S -1.62198503 0.00000000 0.30987938 +H 2.95091478 0.00000000 -1.29950822 +H 2.68266516 0.00000000 0.52991541 +H 0.51127228 0.00000000 -1.65069059 +H 0.46096733 0.00000000 1.43807578 \ No newline at end of file From 2b6cac3799ffc7650f543968dba7e53e0210eb3e Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 9 Sep 2020 14:51:52 +0200 Subject: [PATCH 10/24] Add name to QUEST#5 article --- static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat | 2 +- .../abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- .../data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat | 2 +- .../data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat | 2 +- static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat | 2 +- static/data/publis/index.yaml | 2 ++ 171 files changed, 172 insertions(+), 170 deletions(-) diff --git a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat index 37b57497..5e87533e 100644 --- a/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index 5f8796de..d5e76050 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat index baa4d47a..ba01ef9b 100644 --- a/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat index 0bdf13db..fd86b560 100644 --- a/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 05ba86bc..8832f2f8 100644 --- a/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat index 9f16438a..25633a83 100644 --- a/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 94619e80..d5665e20 100644 --- a/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat index 79692af3..942f5a70 100644 --- a/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat index 1342f54c..74db0e10 100644 --- a/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index b8f72db3..448a95ed 100644 --- a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat index f75bd7af..feaed6a0 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat index 9d4188b1..5f5d8eaf 100644 --- a/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index f22e26c6..704be870 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat index b632a046..76fe53e0 100644 --- a/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat index afe1159d..2e9fa008 100644 --- a/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat index a0479cca..68fee915 100644 --- a/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat index 9a6a3a8b..6419793f 100644 --- a/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat index d37c564b..92355ee5 100644 --- a/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat index 1f7a3d93..9cb692f1 100644 --- a/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat index 538bbbe5..875be008 100644 --- a/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat index d7a597c5..b2e1f9ae 100644 --- a/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat index fd8c39c7..be50d4b0 100644 --- a/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 31492aec..b7b5b15a 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 30c4446a..ae8cd102 100644 --- a/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat index e5da7edf..9df30f9b 100644 --- a/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat index 13a1c36f..1ebe3f2d 100644 --- a/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat index a31aeef4..7f873735 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat index d7052586..8eadd07f 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat index 78eaac77..fe46168a 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat index 802e7bf8..31c56461 100644 --- a/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat index b6d3207d..c0ab9817 100644 --- a/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat index c90363c2..9cc02813 100644 --- a/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat index cc4ac062..94d504b9 100644 --- a/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat index bf7452ea..6ac064c3 100644 --- a/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat index e6ae13b4..9b17ffb7 100644 --- a/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat index 821d6ed9..ca3ba38e 100644 --- a/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat index d99de226..856ff634 100644 --- a/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat index f2473036..80e8c94a 100644 --- a/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 0fcd87b9..a9dad3ec 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index dcbffc7d..bb106299 100644 --- a/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat index 78542b07..fc5daf08 100644 --- a/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat index 9231cd60..7ce0688f 100644 --- a/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat index ab8c41c7..74c1e3e8 100644 --- a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat index 6410f484..f35fef2e 100644 --- a/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index 90c168d1..678eebd4 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat index 71fe4af6..3d4c9a54 100644 --- a/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat index 51e2692d..c96a6b95 100644 --- a/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat index ac88668b..d86eff96 100644 --- a/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat index 63529bc1..de408994 100644 --- a/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat index 8e1076f4..bd0cdc64 100644 --- a/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat index 782b3058..b030b94c 100644 --- a/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat index b8f802c2..f151ff6d 100644 --- a/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat index 846f88b7..4ae7fdb8 100644 --- a/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat index 071ba2cc..0ffb230f 100644 --- a/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 481ca947..5e1ba629 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index ad4d74fd..2c86e57e 100644 --- a/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat index 7da1e476..6d3f5e07 100644 --- a/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat index 3f0d2943..c3783a3c 100644 --- a/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat index 96016190..efe866e3 100644 --- a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index 4b144826..b017be80 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index c0f8a7fb..49b32cd0 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index 194dca7e..ae4d9eba 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index f858b505..9e0e57e3 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index 55df42d6..85ec2412 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat index 49685cd2..9440bfb7 100644 --- a/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index d9c51155..ab3a7fe3 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat index 61b831aa..a714937b 100644 --- a/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index c20dab6b..c97eaec9 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index c2c874fa..5ade0989 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index ce6828a7..acafc88d 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index ffdd89f4..fbcbac3d 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 245a07d9..40c2fc7a 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index 410829b5..b548a093 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index 96c9bd50..7ae540e7 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat index 539dd029..2b3b85cd 100644 --- a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat index 8f9faaf9..e7029ac3 100644 --- a/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat index 5a942b4a..b8c5972d 100644 --- a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat index 3801ea66..53e59463 100644 --- a/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat index ba67854d..bf29ef6a 100644 --- a/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat index 9dbbdf25..ae1ffe40 100644 --- a/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat index 54705fb7..072d19db 100644 --- a/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat index 90aad0fa..2dfe4e38 100644 --- a/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat index c54c9eb2..2d5edb85 100644 --- a/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat index 89e4b893..58eeb74d 100644 --- a/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat index ba09887b..45b9eb19 100644 --- a/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat index 25a7951d..7db10977 100644 --- a/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index be8eda8d..f9cc8d16 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 09f6aeac..0597d153 100644 --- a/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat index 43f8d38f..c01e9e4b 100644 --- a/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat index b5552ef9..d6aea8c3 100644 --- a/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat index 24a574f6..d055247a 100644 --- a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index 1156134d..fd0c5d33 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index f4ee8f0c..ca2739fe 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 380da9e7..45c2adf7 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index c05d11a5..c2f66fee 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 421ab65f..9031d6ef 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat index 04a9dfb5..8b781c6a 100644 --- a/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index dd2c7087..ebc0e132 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat index 5daeaf61..1592b608 100644 --- a/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 937e615a..41ebae8d 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 12e7ffd3..9cea7176 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index cb6f3ca4..36c70563 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 7da90403..edd46181 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 8efb76d3..caa343c6 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 3dd01c98..0d0a02d0 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat index 5ca4a7cc..3a941d99 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat index 6044eb46..8b6e788a 100644 --- a/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index a159d7be..744d045b 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat index 2bce2620..a5fe1efe 100644 --- a/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat index 20411d2d..a9156577 100644 --- a/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat index a91d2d4f..97477b8d 100644 --- a/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat index 33dbdd02..126f1ac0 100644 --- a/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat index b465bdd9..44f95152 100644 --- a/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat index 236f5264..19fd5413 100644 --- a/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat index 58b5dd60..e7b218b9 100644 --- a/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat index 1b101e92..18154387 100644 --- a/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat index 697ffdc6..3cfbfb19 100644 --- a/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 8554cd72..5cee6239 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 95342f93..dc250023 100644 --- a/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat index 5cdea93c..1e0e9e2f 100644 --- a/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat index f7efed23..a4de7ec0 100644 --- a/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat index 47f77a83..e5514891 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat index b2dfa42b..e3bf8b8e 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat index a32a0010..6cb7b7b5 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat index 1855e6ee..7a817775 100644 --- a/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat index ffed0a93..948bdc62 100644 --- a/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat index 01147027..95f1d4d0 100644 --- a/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat index 355c17db..20101de4 100644 --- a/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat index 1ca76ed3..7062df62 100644 --- a/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat index 325ef771..8df6a7b1 100644 --- a/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat index 45fdf416..49938d1e 100644 --- a/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat index b0147560..5c69d6cf 100644 --- a/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat index e090f75c..580c00b9 100644 --- a/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 8ab806a9..b06affc1 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index d4232beb..bad6b99c 100644 --- a/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat index dddc024f..b70682e3 100644 --- a/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat index 41f241a5..5d00f361 100644 --- a/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat index bdab1e2a..de2d409b 100644 --- a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat index db839cb7..e5455de5 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat index 80fbc0ed..84d5d195 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat index 5af8ee67..fa08fb27 100644 --- a/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat index f2d80609..9d3bb71a 100644 --- a/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat index 0dd4c3f8..293d2bb6 100644 --- a/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat index 397e4ca6..449561d3 100644 --- a/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat index 3a291771..ea2ebbca 100644 --- a/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat index 2d8e5afa..2c667a36 100644 --- a/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat index 6b9d2174..64469c93 100644 --- a/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat index 3433f2e7..5caa9480 100644 --- a/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat index 9bb803ba..e6ff5398 100644 --- a/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 832e2263..1928bcdf 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index b70854fd..bf8c69f0 100644 --- a/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat index b55a3852..9c6d4859 100644 --- a/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat index 3b7f201d..64fe6e6a 100644 --- a/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat index 962d1ea5..47b4027a 100644 --- a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3/cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat index f3c24a59..e8dda653 100644 --- a/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index ce63fe9a..dd32f70a 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(2.5),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat index c802b9fb..f3712b0d 100644 --- a/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : ADC(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat index 4c6a2cce..d1e1e4d9 100644 --- a/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat index 40495c55..21da5c17 100644 --- a/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CC3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CC3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat index cfd7d78e..bd10e4d0 100644 --- a/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCCSDT-3_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCCSDT-3,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat index 535f9d18..ea57040c 100644 --- a/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD(2)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD(2),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat index cc5d2f3f..a21fa52f 100644 --- a/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSDR(3)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSDR(3),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat index 46a79a6f..62b105c9 100644 --- a/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat index fa949009..9a4b96ed 100644 --- a/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_CIS(D)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : CIS(D),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat index c3b84c93..decbfbd3 100644 --- a/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SCS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SCS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index 4eaedf2c..90b7c90a 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 2e75b2c0..84259480 100644 --- a/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-ADC(2) [TM],aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat index 9123c846..dd8e1ee8 100644 --- a/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_SOS-CC2_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : SOS-CC2,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat index bc46fbe1..d70a4e67 100644 --- a/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_STEOM-CCSD_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : STEOM-CCSD,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat index f7ffe71b..507f3573 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat @@ -3,7 +3,7 @@ # code : # method : TBE(FC),aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ -# DOI : +# article : QUEST5-1 # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## diff --git a/static/data/publis/index.yaml b/static/data/publis/index.yaml index c572bd26..235d2b68 100644 --- a/static/data/publis/index.yaml +++ b/static/data/publis/index.yaml @@ -7,5 +7,7 @@ sets: - 10.1021/acs.jctc.9b01216 QUEST#4: - 10.1021/acs.jctc.0c00227 + QUEST#5: + - QUEST5-1 others: - 10.1021/acs.jpclett.0c00014 From 105e46277ae6f8aab1dc0149a4135c62b340f642 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Wed, 9 Sep 2020 18:19:27 +0200 Subject: [PATCH 11/24] Use TBE instead of TBE(FC) in QUEST#5 data --- ...(FC)_aug-cc-pVTZ.dat => aza-naphthalene_TBE_aug-cc-pVTZ.dat} | 2 +- ...TBE(FC)_aug-cc-pVTZ.dat => benzoquinone_TBE_aug-cc-pVTZ.dat} | 2 +- ...ug-cc-pVTZ.dat => cyclopentadienethione_TBE_aug-cc-pVTZ.dat} | 2 +- ...C)_aug-cc-pVTZ.dat => cyclopentadienone_TBE_aug-cc-pVTZ.dat} | 2 +- ...e_TBE(FC)_aug-cc-pVTZ.dat => hexatriene_TBE_aug-cc-pVTZ.dat} | 2 +- ...de_TBE(FC)_aug-cc-pVTZ.dat => maleimide_TBE_aug-cc-pVTZ.dat} | 2 +- ..._TBE(FC)_aug-cc-pVTZ.dat => naphthalene_TBE_aug-cc-pVTZ.dat} | 2 +- ...xyl_TBE(FC)_aug-cc-pVTZ.dat => nitroxyl_TBE_aug-cc-pVTZ.dat} | 2 +- ...C)_aug-cc-pVTZ.dat => streptocyanine-c3_TBE_aug-cc-pVTZ.dat} | 2 +- ...C)_aug-cc-pVTZ.dat => streptocyanine-c5_TBE_aug-cc-pVTZ.dat} | 2 +- ...TBE(FC)_aug-cc-pVTZ.dat => thioacrolein_TBE_aug-cc-pVTZ.dat} | 2 +- 11 files changed, 11 insertions(+), 11 deletions(-) rename static/data/abs/{aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat => aza-naphthalene_TBE_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{benzoquinone_TBE(FC)_aug-cc-pVTZ.dat => benzoquinone_TBE_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat => cyclopentadienethione_TBE_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat => cyclopentadienone_TBE_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{hexatriene_TBE(FC)_aug-cc-pVTZ.dat => hexatriene_TBE_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{maleimide_TBE(FC)_aug-cc-pVTZ.dat => maleimide_TBE_aug-cc-pVTZ.dat} (98%) rename static/data/abs/{naphthalene_TBE(FC)_aug-cc-pVTZ.dat => naphthalene_TBE_aug-cc-pVTZ.dat} (99%) rename static/data/abs/{nitroxyl_TBE(FC)_aug-cc-pVTZ.dat => nitroxyl_TBE_aug-cc-pVTZ.dat} (97%) rename static/data/abs/{streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat => streptocyanine-c3_TBE_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat => streptocyanine-c5_TBE_aug-cc-pVTZ.dat} (96%) rename static/data/abs/{thioacrolein_TBE(FC)_aug-cc-pVTZ.dat => thioacrolein_TBE_aug-cc-pVTZ.dat} (96%) diff --git a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat index feaed6a0..bfa3290f 100644 --- a/static/data/abs/aza-naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Aza-naphthalene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3/cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat index 7f873735..1c1a3c0d 100644 --- a/static/data/abs/benzoquinone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Benzoquinone # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat index 74c1e3e8..faf0d50b 100644 --- a/static/data/abs/cyclopentadienethione_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienethione # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat index efe866e3..c6fc07fb 100644 --- a/static/data/abs/cyclopentadienone_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Cyclopentadienone # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat index 2b3b85cd..f01aff94 100644 --- a/static/data/abs/hexatriene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Hexatriene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat similarity index 98% rename from static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat index d055247a..77669783 100644 --- a/static/data/abs/maleimide_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Maleimide # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat similarity index 99% rename from static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat index 3a941d99..c67e0226 100644 --- a/static/data/abs/naphthalene_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Naphthalene # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3/cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat similarity index 97% rename from static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat index e5514891..a6f5c497 100644 --- a/static/data/abs/nitroxyl_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Nitroxyl # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat index de2d409b..8140754d 100644 --- a/static/data/abs/streptocyanine-c3_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C3 # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat index 47b4027a..453a02a0 100644 --- a/static/data/abs/streptocyanine-c5_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Streptocyanine-C5 # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3/cc-pVTZ # article : QUEST5-1 diff --git a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat similarity index 96% rename from static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat rename to static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat index 507f3573..7cc03099 100644 --- a/static/data/abs/thioacrolein_TBE(FC)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_TBE_aug-cc-pVTZ.dat @@ -1,7 +1,7 @@ # Molecule : Thioacrolein # Comment : # code : -# method : TBE(FC),aug-cc-pVTZ +# method : TBE,aug-cc-pVTZ # geom : CC3,aug-cc-pVTZ # article : QUEST5-1 From f8223b1ea25883ad5499da5e62e1d77f8314f394 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 15:15:19 +0200 Subject: [PATCH 12/24] Add new Data from Denis in fromXLSToLaTeX.tex --- docs/examples/fromXLSToLaTeX.tex | 206 ++++++++++++++++--------------- 1 file changed, 107 insertions(+), 99 deletions(-) diff --git a/docs/examples/fromXLSToLaTeX.tex b/docs/examples/fromXLSToLaTeX.tex index 2fa54cb8..62fb0f00 100644 --- a/docs/examples/fromXLSToLaTeX.tex +++ b/docs/examples/fromXLSToLaTeX.tex @@ -9,103 +9,111 @@ \end{dfbOptions} \begin{tabular} - & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE(FC) & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ - 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.31 & 3.05 & 3.24 & 3.15 \\ - 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.09 & 4.41 & 4.08 & 4.25 \\ - 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.44 & 4.36 & 4.35 & 4.36 \\ - 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.65 & 4.46 & 4.78 & 4.62 \\ - 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & \multicolumn{1}{l}{} & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.14 & 4.87 & 5.16 & 5.02 \\ - 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.11 & 5.75 & 5.43 \\ - 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.53 & 5.48 & 5.33 & 5.41 \\ - 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.50 & 5.64 & 5.51 & 5.58 \\ - 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.64 & 5.96 & 5.67 & 5.82 \\ - 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & \multicolumn{1}{l}{} & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & 5.84 & 6.26 & 6.05 \\ - 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & ?? & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.68 & 6.07 & \multicolumn{1}{l}{} & \\ - 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.04 & 2.76 & 2.88 & 2.82 \\ - 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.67 & 3.84 & 3.30 & 3.57 \\ - 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.80 & 3.97 & 3.44 & 3.71 \\ - 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.92 & 3.79 & 3.71 & 3.75 \\ - 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.49 & 4.34 & 4.42 & 4.38 \\ - 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.85 & 4.52 & 4.96 & 4.74 \\ - 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & \multicolumn{1}{l}{} & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.75 & 4.98 & 4.44 & 4.71 \\ - 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & \multicolumn{1}{l}{} & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.02 & 4.93 & 4.82 & 4.88 \\ - 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & \multicolumn{1}{r}{2.92} & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2.82 \\ - 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & \multicolumn{1}{r}{3.08} & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2.98 \\ - 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.85 & 6.02 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} \\ - 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & \multicolumn{1}{r}{4.62} & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4.51 \\ - 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & \multicolumn{1}{r}{0.471} & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5.44 \\ - 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & \multicolumn{1}{r}{0.001} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & \multicolumn{1}{r}{6.22} & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5.58 \\ - 26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5.62 \\ - 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6.17 \\ - 28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6.26 \\ - 29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7.16 \\ - 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & \multicolumn{1}{r}{2.64} & 2.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2.53 \\ - 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & \multicolumn{1}{r}{2.81} & 2.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2.70 \\ - 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & \multicolumn{1}{r}{2.88} & 3.09 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3.05 \\ - 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & \multicolumn{1}{r}{3.24} & 3.46 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3.35 \\ - 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & \multicolumn{1}{r}{2.92} & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2.86 \\ - 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & \multicolumn{1}{r}{0.004} & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & \multicolumn{1}{r}{3.55} & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3.46 \\ - 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & \multicolumn{1}{r}{0.000} & 5.02 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.12 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.37 & \multicolumn{1}{l}{} \\ - 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & \multicolumn{1}{r}{0.131} & 6.00 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 7.10 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.59 & \multicolumn{1}{l}{} \\ - 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & \multicolumn{1}{r}{0.090} & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & #NOM ? \\ - 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & \multicolumn{1}{r}{2.11} & 2.28 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & #NOM ? \\ - 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & \multicolumn{1}{r}{2.57} & 2.75 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & #NOM ? \\ - 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & \multicolumn{1}{r}{3.95} & 4.13 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & #NOM ? \\ - 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.05 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.30 & \multicolumn{1}{l}{} \\ - 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & \multicolumn{1}{r}{1.69} & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & #NOM ? \\ - 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & \multicolumn{1}{r}{0.000} & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & \multicolumn{1}{r}{2.76} & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & #NOM ? \\ - 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & \multicolumn{1}{r}{0.000} & 3.16 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.34 & \multicolumn{1}{l}{} \\ - 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & \multicolumn{1}{r}{0.378} & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & #NOM ? \\ - 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & \multicolumn{1}{r}{0.003} & 5.43 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.89 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.19 & \multicolumn{1}{l}{} \\ - 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & \multicolumn{1}{r}{1.47} & 1.47 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & #NOM ? \\ - 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & \multicolumn{1}{r}{1.78} & 1.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & #NOM ? \\ - 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & \multicolumn{1}{r}{2.26} & 2.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & #NOM ? \\ - 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.39 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.35 & \multicolumn{1}{l}{} \\ - 52 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & \multicolumn{1}{r}{1.115} & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5.14 \\ - 53 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5.60 \\ - 54 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & \multicolumn{1}{r}{0.009} & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & \multicolumn{1}{r}{5.90} & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5.66 \\ - 55 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & \multicolumn{1}{r}{6.01} & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5.81 \\ - 56 & & 6 & 56 & $^1B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & \multicolumn{1}{r}{2.53} & 2.68 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2.65 \\ - 57 & & 6 & 56 & $^1A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & \multicolumn{1}{r}{4.26} & 4.32 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4.26 \\ - 58 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & \multicolumn{1}{r}{0.000} & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & \multicolumn{1}{r}{3.86} & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & #NOM ? \\ - 59 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & \multicolumn{1}{r}{4.59} & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & #NOM ? \\ - 60 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & \multicolumn{1}{r}{0.025} & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & \multicolumn{1}{r}{4.85} & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & #NOM ? \\ - 61 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & \multicolumn{1}{r}{0.373} & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & #NOM ? \\ - 62 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & \multicolumn{1}{r}{0.034} & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & #NOM ? \\ - 63 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & \multicolumn{1}{r}{3.53} & 3.78 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & #NOM ? \\ - 64 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & \multicolumn{1}{r}{3.40} & 3.71 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & #NOM ? \\ - 65 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & #NOM ? \\ - 66 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & \multicolumn{1}{r}{4.26} & 4.51 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & #NOM ? \\ - 67 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & #NOM ? \\ - 68 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & #NOM ? \\ - 69 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & #NOM ? \\ - 70 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & #NOM ? \\ - 71 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & \multicolumn{1}{l}{} & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & #NOM ? \\ - 72 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & \multicolumn{1}{l}{} & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & #NOM ? \\ - 73 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & #NOM ? \\ - 74 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & #NOM ? \\ - 75 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & #NOM ? \\ - 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & #NOM ? \\ - 77 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & #NOM ? \\ - 78 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} \\ - 79 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & #NOM ? \\ - 80 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & #NOM ? \\ - 81 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & #NOM ? \\ - 82 & & 10 & 710 & $^1B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & #NOM ? \\ - 83 & & 10 & 710 & $^1B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & #NOM ? \\ - 84 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & #NOM ? \\ - 85 & & 10 & 710 & $^1B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & #NOM ? \\ - 86 & & 10 & 710 & $^1A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & #NOM ? \\ - 87 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & \multicolumn{1}{r}{0.000} & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & \multicolumn{1}{r}{1.56} & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1.59 \\ - 88 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & \multicolumn{1}{r}{0.000} & 4.33 & exFCI/AVTZ & Y & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.51 & 5.26 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.55 & \multicolumn{1}{l}{} \\ - 89 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & \multicolumn{1}{r}{0.038} & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & \multicolumn{1}{r}{6.26} & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & #NOM ? \\ - 90 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & \multicolumn{1}{r}{0.75} & 0.85 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & #NOM ? \\ - 91 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & \multicolumn{1}{r}{5.25} & 5.49 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & #NOM ? \\ - 92 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & \multicolumn{1}{r}{0.755} & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & \multicolumn{1}{r}{4.41} & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & #NOM ? \\ - 93 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & \multicolumn{1}{r}{3.31} & 3.40 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & #NOM ? \\ - 94 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & \multicolumn{1}{r}{1.182} & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & #NOM ? \\ - 95 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & \multicolumn{1}{r}{2.32} & 2.45 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & #NOM ? \\ - 96 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & \multicolumn{1}{r}{0.000} & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & \multicolumn{1}{r}{2.14} & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & #NOM ? \\ - 97 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & \multicolumn{1}{r}{1.90} & 1.98 & \multicolumn{1}{l}{} & \multicolumn{1}{l}{} & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & #NOM ? \\ -\end{tabular} + & Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & CCSD(2) & STEOM-CCSD & CCSD & CCSDR(3) & CCCSDT-3 & CC3 & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\ + 1 & Aza-naphthalene & 10 & 710 & $^1B_{3g}$ & 1 & V & npi & 88.5 & & 3.14 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.36 & 3.00 & 3.76 & & 3.41 & 3.24 & 3.21 & 3.11 & 3.55 & 3.52 & 3.35 & 3.31 & 3.05 & 3.24 & 3,15 \\ + 2 & & 10 & 710 & $^1B_{2u}$ & 1 & V & ppi & 86.5 & 0.190 & 4.28 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.46 & 4.38 & 4.96 & & 4.45 & 4.38 & 4.32 & 4.28 & 4.33 & 4.32 & 4.34 & 4.09 & 4.41 & 4.08 & 4,25 \\ + 3 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 88.5 & n.d. & 4.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.61 & 4.35 & 4.83 & & 4.55 & 4.44 & 4.41 & 4.34 & 4.67 & 4.65 & 4.55 & 4.44 & 4.36 & 4.35 & 4,36 \\ + 4 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 87.3 & & 4.55 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.44 & 5.13 & & 4.85 & 4.65 & 4.65 & 4.53 & 4.91 & 4.88 & 4.74 & 4.65 & 4.46 & 4.78 & 4,62 \\ + 5 & & 10 & 710 & $^1B_{2g}$   & 1 & V & npi & 84.1 & & 4.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.13 & 4.84 & 5.64 & & 5.33 & 5.06 & 5.02 & 4.86 & 5.40 & 5.38 & 5.20 & 5.14 & 4.87 & 5.16 & 5,02 \\ + 6 & & 10 & 710 & $^1B_{1u}$ & 1 & V & npi & 82.6 & n.d. & 5.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 4.87 & 5.03 & 6.25 & & 5.89 & 5.40 & 5.40 & 5.13 & 5.93 & 5.87 & 5.59 & 5.64 & 5.11 & 5.75 & 5,43 \\ + 7 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 83.1 & & 5.34 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.86 & 5.49 & 5.91 & & 5.68 & 5.52 & 5.45 & 5.34 & 5.76 & 5.77 & 5.68 & 5.53 & 5.48 & 5.33 & 5,41 \\ + 8 & & 10 & 710 & $^1B_{3u}$ & 1 & V & ppi & 88.5 & 0.028 & 5.68 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.08 & 5.66 & 6.26 & & 5.88 & 5.76 & 5.70 & 5.63 & 5.72 & 5.77 & 5.74 & 5.50 & 5.64 & 5.51 & 5,58 \\ + 9 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 85.3 & & 5.80 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.93 & 5.92 & 6.54 & & 6.08 & 5.94 & 5.90 & 5.81 & 5.88 & 5.85 & 5.88 & 5.64 & 5.96 & 5.67 & 5,82 \\ + 10 & & 10 & 710 & $^1A_u$ & 1 & V & npi & 84.8 & & 5.92 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.90 & 5.83 & 6.64 & & 6.37 & 6.06 & 6.06 & 5.89 & 6.39 & 6.37 & 6.19 & 6.12 & 5.84 & 6.26 & 6,05 \\ + 11 & & 10 & 710 & $^1A_g$ & 1 & R & n3s & 90.5 & & 6.50 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.11 & 5.96 & 6.98 & & 6.71 & 6.57 & 6.61 & 6.49 & 6.87 & 6.76 & 6.49 & 6.68 & 6.07 & & \\ + 12 & & 10 & 710 & $^3B_{3g}$   & 3 & V & npi & 96.5 & & 2.82 & CC3/AVTZ & N & & 3.13 & 2.73 & 3.36 & & 3.04 & & & 2.82 & 3.36 & 3.24 & 3.07 & 3.04 & 2.76 & 2.88 & 2,82 \\ + 13 & & 10 & 710 & $^3B_{2u}$ & 3 & V & ppi & 97.2 & & 3.67 & CC3/AVTZ & N & & 3.99 & 3.83 & 4.16 & & 3.70 & & & 3.67 & 3.86 & 3.86 & 3.85 & 3.67 & 3.84 & 3.30 & 3,57 \\ + 14 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 97.7 & & 3.75 & CC3/AVTZ & N & & 4.19 & 3.98 & 4.15 & & 3.59 & & & 3.75 & 3.96 & 3.97 & 3.97 & 3.80 & 3.97 & 3.44 & 3,71 \\ + 15 & & 10 & 710 & $^3B_{1u}$ & 3 & V & npi & 97.1 & & 3.77 & CC3/AVTZ & N & & 4.03 & 3.79 & 4.15 & & 3.89 & & & 3.77 & 4.12 & 4.11 & 4.00 & 3.92 & 3.79 & 3.71 & 3,75 \\ + 16 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 48.0 & & 4.34 & CC3/AVTZ & N & & 4.58 & 4.33 & 4.80 & & 4.55 & & & 4.34 & 4.71 & 4.71 & 4.59 & 4.49 & 4.34 & 4.42 & 4,38 \\ + 17 & & 10 & 710 & $^3B_{2g}$ & 3 & V & npi & 95.3 & & 4.61 & CC3/AVTZ & N & & 4.80 & 4.48 & 5.29 & & 4.98 & & & 4.61 & 5.10 & 5.08 & 4.88 & 4.85 & 4.52 & 4.96 & 4,74 \\ + 18 & & 10 & 710 & $^3B_{3u}$ & 3 & V & ppi & 96.6 & & 4.75 & CC3/AVTZ & N & & 5.06 & 5.00 & 5.29 & & 4.83 & & & 4.75 & 4.93 & 4.94 & 4.96 & 4.75 & 4.98 & 4.44 & 4,71 \\ + 19 & & 10 & 710 & $^3A_u$ & 3 & V & npi & 96.6 & & 4.87 & CC3/AVTZ & N & & 5.20 & 4.94 & 5.22 & & 5.01 & & & 4.87 & 5.21 & 5.22 & 5.13 & 5.02 & 4.93 & 4.82 & 4,88 \\ + 20 & Benzoquinone & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 85.3 & & 2.82 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.02 & 2.82 & 3.24 & 2.92 & 3.13 & 2.94 & 2.89 & 2.79 & 3.19 & 3.30 & 3.15 & 2.95 & 2.72 & 2.91 & 2,82 \\ + 21 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 84.1 & & 2.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.18 & 2.98 & 3.40 & 3.08 & 3.30 & 3.10 & 3.04 & 2.94 & 3.31 & 3.45 & 3.30 & 3.06 & 2.84 & 3.12 & 2,98 \\ + 22 & & 8 & 710 & $^1A_g$ & 1 & V & dou & 0.0 & & 4.57 & NEVPT2/AVTZ & N & & & & & & & & 6.85 & 6.02 & & & & & & & \\ + 23 & & 8 & 710 & $^1B_{3g}$   & 1 & V & ppi & 88.6 & & 4.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 4.89 & 4.63 & 5.08 & 4.62 & 4.87 & 4.64 & 4.62 & 4.53 & 5.08 & 5.03 & 4.90 & 4.88 & 4.73 & 4.29 & 4,51 \\ + 24 & & 8 & 710 & $^1B_{1u}$   & 1 & V & ppi & 88.4 & 0.471 & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 5.59 & 5.57 & 5.96 & & 5.87 & 5.62 & 5.65 & 5.58 & 5.82 & 5.96 & 5.83 & 5.59 & 5.42 & 5.45 & 5,44 \\ + 25 & & 8 & 710 & $^1B_{3u}$   & 1 & V & npi & 79.8 & 0.001 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.80 & 5.60 & 6.44 & 6.22 & 6.44 & 6.00 & 5.96 & 5.75 & 6.44 & 6.50 & 6.20 & 6.17 & 5.57 & 5.58 & 5,58 \\ + 26 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 76.2 & & 5.95 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.55 & 5.76 & 6.75 & & 6.75 & 6.25 & 6.18 & 5.94 & 6.64 & 6.72 & 6.41 & 6.35 & 5.71 & 5.53 & 5,62 \\ + 27 & & 8 & 710 & $^1A_u$ & 1 & V & npi & 74.8 & & 6.35 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.78 & 6.32 & 7.27 & & 7.17 & 6.65 & 6.55 & 6.27 & 7.08 & 7.14 & 6.86 & 6.80 & 6.27 & 6.06 & 6,17 \\ + 28 & & 8 & 710 & $^1B_{1g}$   & 1 & V & npi & 83.5 & & 6.38 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.74 & 6.37 & 6.83 & & 6.73 & 6.50 & 6.48 & 6.34 & 6.92 & 6.96 & 6.77 & 6.67 & 6.29 & 6.22 & 6,26 \\ + 29 & & 8 & 710 & $^1B_{2g}$   & 1 & V & npi & 86.6 & & 7.22 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 7.23 & 7.24 & 7.72 & & 7.59 & 7.32 & 7.31 & 7.20 & 7.74 & 7.81 & 7.62 & 7.50 & 7.20 & 7.12 & 7,16 \\ + 30 & & 8 & 710 & $^3B_{1g}$   & 3 & V & npi & 96.0 & & 2.58 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.74 & 2.51 & 2.90 & 2.64 & 2.78 & & & 2.56 & 2.93 & 3.03 & 2.86 & 2.71 & 2.42 & 2.63 & 2,53 \\ + 31 & & 8 & 710 & $^3A_u$ & 3 & V & npi & 95.6 & & 2.72 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.91 & 2.68 & 3.05 & 2.81 & 2.94 & & & 2.71 & 3.06 & 3.19 & 3.02 & 2.83 & 2.55 & 2.85 & 2,70 \\ + 32 & & 8 & 710 & $^3B_{1u}$   & 3 & V & ppi & 97.7 & & 3.12 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.47 & 3.30 & 3.39 & 2.88 & 3.09 & & & 3.14 & 3.37 & 3.39 & 3.36 & 3.22 & 3.26 & 2.84 & 3,05 \\ + 33 & & 8 & 710 & $^3B_{3g}$   & 3 & V & ppi & 97.9 & & 3.46 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.72 & 3.55 & 3.66 & 3.24 & 3.46 & & & 3.44 & 3.74 & 3.73 & 3.68 & 3.60 & 3.57 & 3.12 & 3,35 \\ + 34 & Cyclopentadienone & 6 & 56 & $^1A_2$ & 1 & V & npi & 88.5 & & 2.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.96 & 2.86 & 3.15 & 2.92 & 3.12 & 2.99 & 2.99 & 2.94 & 3.14 & 3.27 & 3.14 & 2.91 & 2.71 & 3.01 & 2,86 \\ + 35 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 91.2 & 0.004 & 3.58 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.74 & 3.58 & 3.87 & 3.55 & 3.77 & 3.60 & 3.59 & 3.54 & 3.94 & 3.93 & 3.81 & 3.76 & 3.63 & 3.28 & 3,46 \\ + 36 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 3.1 & 0.000 & 5.02 & NEVPT2/AVTZ & N & & & & & & & & & 6.12 & & & & & & 4.37 & \\ + 37 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 49.9 & 0.131 & 6.00 & NEVPT2/AVTZ & N & & & & & & & & & 7.10 & & & & & & 4.59 & \\ + 38 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 73.6 & 0.090 & 6.09 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.58 & 6.50 & 6.72 & & 6.68 & 6.40 & 6.33 & 6.21 & 6.78 & 6.87 & 6.74 & 6.56 & 6.42 & 6.50 & 6,46 \\ + 39 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 98.0 & & 2.29 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.50 & 2.34 & 2.43 & 2.11 & 2.28 & & & 2.28 & 2.57 & 2.57 & 2.50 & 2.44 & 2.36 & 1.97 & 2,17 \\ + 40 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 96.9 & & 2.65 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.52 & 2.80 & 2.57 & 2.75 & & & 2.64 & 2.87 & 2.99 & 2.83 & 2.66 & 2.39 & 2.67 & 2,53 \\ + 41 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.2 & & 4.19 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.42 & 4.31 & 4.31 & 3.95 & 4.13 & & & 4.19 & 4.28 & 4.31 & 4.31 & 4.16 & 4.27 & 3.89 & 4,08 \\ + 42 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 10.0 & & 4.91 & NEVPT2/AVTZ & N & & & & & & & & & 6.05 & & & & & & 4.30 & \\ + 43 & Cyclopentadienethione & 6 & 56 & $^1A_2$ & 1 & V & npi & 87.2 & & 1.70 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.71 & 1.75 & 1.68 & 1.69 & 1.84 & 1.73 & 1.75 & 1.71 & 1.85 & 1.96 & 1.89 & 1.68 & 1.62 & 1.56 & 1,59 \\ + 44 & & 6 & 56 & $^1B_2$ & 1 & V & ppi & 85.3 & 0.000 & 2.63 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.90 & 2.75 & 3.03 & 2.76 & 2.92 & 2.71 & 2.69 & 2.62 & 3.11 & 3.09 & 2.98 & 2.93 & 2.81 & 2.21 & 2,51 \\ + 45 & & 6 & 56 & $^1B_1$ & 1 & V & dou & 1.1 & 0.000 & 3.16 & NEVPT2/AVTZ & N & & & & & & & & & 4.40 & & & & & & 2.34 & \\ + 46 & & 6 & 56 & $^1A_1$ & 1 & V & ppi & 89.2 & 0.378 & 4.96 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.01 & 5.01 & 5.02 & & 5.11 & 4.96 & 4.99 & 4.94 & 5.02 & 5.16 & 5.11 & 4.84 & 4.85 & 4.54 & 4,70 \\ + 47 & & 6 & 56 & $^1A_1$ & 1 & V & dou & 51.7 & 0.003 & 5.43 & NEVPT2/AVTZ & N & & & & & & & & & 5.89 & & & & & & 4.19 & \\ + 48 & & 6 & 56 & $^3A_2$ & 3 & V & npi & 97.0 & & 1.47 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.43 & 1.41 & 1.38 & 1.47 & 1.47 & & & 1.47 & 1.62 & 1.71 & 1.61 & 1.47 & 1.31 & 1.32 & 1,32 \\ + 49 & & 6 & 56 & $^3B_2$ & 3 & V & ppi & 97.1 & & 1.88 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.15 & 1.97 & 2.07 & 1.78 & 1.78 & & & 1.88 & 2.22 & 2.22 & 2.14 & 2.08 & 1.99 & 1.52 & 1,76 \\ + 50 & & 6 & 56 & $^3A_1$ & 3 & V & ppi & 98.1 & & 2.51 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 2.67 & 2.60 & 2.54 & 2.26 & 2.26 & & & 2.52 & 2.60 & 2.63 & 2.62 & 2.48 & 2.55 & 2.18 & 2,37 \\ + 51 & & 6 & 56 & $^3B_1$ & 3 & V & dou & 4.2 & & 3.13 & NEVPT2/AVTZ & N & & & & & & & & & 4.39 & & & & & & 2.35 & \\ + 52 & Diazirine & 3 & 13 & $^1B_1$   & 1 & V & npi & 92.5 & 0.002 & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 4.28 & 4.2 & 4.28 & 4.03 & 4.18 & 4.12 & 4.12 & 4.11 & 4.33 & 4.33 & 4.28 & 4.14 & 4.21 & 3.82 & 4,02 \\ + 53 & & 3 & 13 & $^1B_2$   & 1 & V & spi & 90.9 & & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.74 & 7.45 & 7.52 & 7.01 & 7.39 & 7.33 & 7.32 & 7.31 & 7.58 & 7.56 & 7.52 & 7.39 & 7.47 & 7.00 & 7,24 \\ + 54 & & 3 & 13 & $^1A_2$  & 1 & R & n3s & 93.5 & 0.000 & & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & N & & 7.94 & 7.26 & 7.67 & 7.48 & 7.55 & 7.47 & 7.46 & 7.45 & 7.72 & 7.63 & 7.51 & 7.58 & 7.33 & 7.34 & 7,34 \\ + 55 & & 3 & 13 & $^1A_1$  & 1 & R & n3p & 93.8 & 0.132 & 8.03 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 7.91 & 7.81 & 8.22 & 8.06 & 8.11 & 8.05 & 8.05 & 8.04 & 8.22 & 8.14 & 8.03 & 8.07 & 7.87 & 7.97 & 7,92 \\ + 56 & & 3 & 13 & $^3B_1$  & 3 & V & npi & 98.2 & & 3.49 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 3.63 & 3.55 & 3.61 & 3.46 & 3.53 & & & 3.51 & 3.76 & 3.77 & 3.70 & 3.60 & 3.55 & 3.20 & 3,38 \\ + 57 & & 3 & 13 & $^3B_2$  & 3 & V & ppi & 98.8 & & 5.06 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 5.55 & 5.33 & 5.29 & 4.78 & 5.03 & & & 5.05 & 5.25 & 5.25 & 5.29 & 5.14 & 5.32 & 4.65 & 4,99 \\ + 58 & & 3 & 13 & $^3A_2$  & 3 & V & npi & 98.3 & & 6.12 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 6.44 & 6.28 & 6.28 & 5.89 & 6.17 & & & 6.13 & 6.52 & 6.52 & 6.44 & 6.37 & 6.27 & 5.80 & 6,04 \\ + 59 & & 3 & 13 & $^3A_1$  & 3 & R & n3p & 98.4 & & & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & N & & 6.97 & 6.75 & 6.96 & 6.7 & 6.81 & & & 6.83 & 6.99 & 6.95 & 6.89 & 6.85 & 6.77 & 6.68 & 6,73 \\ + 60 & Hexatriene & 6 & 56 & $^1B_u$   & 1 & V & ppi & 92.2 & 1.115 & 5.37 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.31 & 5.21 & 5.41 & & 5.47 & 5.33 & 5.36 & 5.34 & 5.40 & 5.45 & 5.37 & 5.23 & 5.16 & 5.12 & 5,14 \\ + 61 & & 6 & 56 & $^1A_g$ & 1 & V & ppi & 65.3 & & 5.62 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & N & & 6.77 & 6.46 & 6.65 & & 6.57 & 6.14 & 5.91 & 5.75 & 6.84 & 6.82 & 6.70 & 6.68 & 6.53 & 4.66 & 5,60 \\ + 62 & & 6 & 56 & $^1A_u$   & 1 & R & p3s & 93.6 & 0.009 & 5.79 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.80 & 5.70 & 5.95 & 5.90 & 5.85 & 5.79 & 5.80 & 5.78 & 6.03 & 5.98 & 5.88 & 5.93 & 5.77 & 5.55 & 5,66 \\ + 63 & & 6 & 56 & $^1B_g$ & 1 & R & p3p & 93.5 & & 5.94 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.94 & 5.84 & 6.09 & 6.01 & 6.00 & 5.93 & 5.94 & 5.86 & 6.20 & 6.16 & 6.05 & 6.10 & 5.91 & 5.70 & 5,81 \\ + 64 & & 6 & 56 & $^3B_u$   & 3 & V & ppi & 97.9 & & 2.73 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.98 & 2.84 & 2.83 & 2.53 & 2.68 & & & 2.73 & 2.98 & 2.98 & 2.93 & 2.86 & 2.85 & 2.44 & 2,65 \\ + 65 & & 6 & 56 & $^3A_g$ & 3 & V & ppi & 98.3 & & 4.36 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.53 & 4.46 & 4.36 & 4.26 & 4.32 & & & 4.36 & 4.43 & 4.43 & 4.44 & 4.32 & 4.45 & 4.07 & 4,26 \\ + 66 & Maleimide & 7 & 710 & $^1B_1$   & 1 & V & npi & 87.6 & 0.000 & 3.80 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.86 & 3.70 & 4.15 & 3.86 & 4.07 & 3.89 & 3.87 & 3.78 & 4.04 & 4.19 & 4.03 & 3.78 & 3.54 & 4.07 & 3,81 \\ + 67 & & 7 & 710 & $^1A_2$ & 1 & V & npi & 85.9 & & 4.52 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 4.66 & 4.52 & 4.87 & 4.59 & 4.82 & 4.64 & 4.60 & 4.51 & 4.74 & 4.92 & 4.80 & 4.49 & 4.33 & 4.76 & 4,55 \\ + 68 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 88.2 & 0.025 & 4.89 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.39 & 4.87 & 5.32 & 4.85 & 5.16 & 4.94 & 4.95 & 4.86 & 5.20 & 5.24 & 5.11 & 4.95 & 4.82 & 4.88 & 4,85 \\ + 69 & & 7 & 710 & $^1B_2$   & 1 & V & ppi & 89.1 & 0.373 & 6.21 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 5.74 & 6.22 & 6.53 & & 6.48 & 6.25 & 6.26 & 6.18 & 6.40 & 6.52 & 6.43 & 6.18 & 6.11 & 6.20 & 6,16 \\ + 70 & & 7 & 710 & $^1B_2$   & 1 & R & n3s & 89.1 & 0.034 & 7.20 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 6.65 & 6.71 & 7.58 & & 7.46 & 7.28 & 7.31 & 7.19 & 7.39 & 7.41 & 7.17 & 7.19 & 6.71 & 7.80 & 7,26 \\ + 71 & & 7 & 710 & $^3B_1$   & 3 & V & npi & 96.3 & & 3.57 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.67 & 3.45 & 3.87 & 3.53 & 3.78 & & & 3.56 & 3.85 & 3.99 & 3.81 & 3.61 & 3.31 & 3.46 & 3,39 \\ + 72 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 98.4 & & 3.74 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.98 & 3.85 & 3.88 & 3.40 & 3.71 & & & 3.73 & 3.92 & 3.93 & 3.90 & 3.80 & 3.85 & 3.79 & 3,82 \\ + 73 & & 7 & 710 & $^3B_2$  & 3 & V & ppi & 96.9 & & 4.24 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.67 & 4.32 & 4.58 & & 4.35 & & & 4.25 & 4.59 & 4.67 & 4.55 & 4.38 & 4.23 & 4.20 & 4,22 \\ + 74 & & 7 & 710 & $^3A_2$ & 3 & V & npi & 96.1 & & 4.32 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.44 & 4.27 & 4.58 & 4.26 & 4.51 & & & 4.31 & 4.55 & 4.71 & 4.57 & 4.32 & 4.08 & 4.50 & 4,29 \\ + 75 & Naphthalene & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 85.8 & n.d & 4.27 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.49 & 4.45 & 4.82 & & 4.45 & 4.39 & 4.34 & 4.30 & 4.35 & 4.35 & 4.38 & 4.13 & 4.46 & 4.19 & 4,33 \\ + 76 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.3 & n.d & 4.90 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.15 & 4.82 & 5.30 & & 5.05 & 4.94 & 4.92 & 4.87 & 4.93 & 4.96 & 4.92 & 4.74 & 4.81 & 4.76 & 4,79 \\ + 77 & & 10 & 710 & $^1A_u$ & 1 & R & p3s & 92.7 & & 5.65 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 5.67 & 5.56 & 5.98 & & 5.70 & 5.67 & 5.66 & 5.63 & 5.81 & 5.75 & 5.69 & 5.69 & 5.62 & 5.49 & 5,56 \\ + 78 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 84.7 & & 5.84 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.19 & 5.87 & 6.38 & & 6.11 & 5.98 & 5.93 & 5.83 & 6.11 & 6.10 & 6.02 & 5.93 & 5.90 & 5.80 & 5,85 \\ + 79 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & & & 5.89 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.32 & 6.12 & 6.50 & & 6.17 & 6.05 & 6.01 & 5.94 & 6.03 & 6.02 & 6.05 & 5.81 & 6.13 & 5.63 & 5,88 \\ + 80 & & 10 & 710 & $^1B_{3g}$   & 1 & R & p3p & 92.8 & & 6.07 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.07 & 5.97 & 6.41 & & 6.14 & 6.08 & 6.06 & 6.04 & 6.23 & 6.18 & 6.11 & 6.11 & 6.03 & 5.92 & 5,98 \\ + 81 & & 10 & 710 & $^1B_{2g}$   & 1 & R & p3p & 92.5 & & 6.09 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.04 & 5.94 & 6.38 & & 6.10 & 6.11 & 6.09 & 6.07 & 6.31 & 6.15 & 6.08 & 6.10 & 6.00 & 5.89 & 5,95 \\ + 82 & & 10 & 710 & $^1B_{3u}$   & 1 & V & ppi & 90.6 & n.d & 6.19 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & N & & 6.30 & 6.08 & 6.65 & & 6.36 & 6.19 & 6.22 & 6.15 & 6.26 & 6.27 & 6.21 & 6.07 & 6.07 & 6.09 & 6,08 \\ + 83 & & 10 & 710 & $^1B_{1u}$   & 1 & R & p3s & 91.9 & n.d & 6.33 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.42 & 6.27 & 6.72 & & 6.38 & 6.37 & 6.35 & 6.32 & 6.44 & 6.37 & 6.34 & 6.31 & 6.33 & 6.19 & 6,26 \\ + 84 & & 10 & 710 & $^1B_{2u}$   & 1 & V & ppi & 90.2 & n.d & 6.42 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 6.30 & 6.40 & 6.90 & & 6.60 & 6.44 & 6.46 & 6.39 & 6.48 & 6.49 & 6.45 & 6.28 & 6.39 & 6.31 & 6,35 \\ + 85 & & 10 & 710 & $^1B_{1g}$   & 1 & V & ppi & 87.5 & & 6.48 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.06 & 6.50 & 7.05 & & 6.78 & 6.54 & 6.54 & 6.46 & 6.66 & 6.65 & 6.60 & 6.45 & 6.52 & 6.39 & 6,46 \\ + 86 & & 10 & 710 & $^1A_g$ & 1 & V & ppi & 71.5 & & 6.87 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 7.35 & 7.16 & 7.27 & & 7.41 & 7.30 & 7.09 & 6.87 & 7.34 & 7.30 & 7.26 & 7.13 & 7.20 & & \\ + 87 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 97.7 & & 3.17 & CC3/AVTZ & N & & 3.54 & 3.32 & 3.47 & & 3.07 & & & 3.17 & 3.36 & 3.37 & 3.35 & 3.22 & 3.32 & 2.92 & 3,12 \\ + 88 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 96.6 & & 4.16 & CC3/AVTZ & N & & 4.45 & 4.34 & 4.48 & & 4.24 & & & 4.16 & 4.30 & 4.31 & 4.32 & 4.13 & 4.32 & 3.90 & 4,11 \\ + 89 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 97.8 & & 4.48 & CC3/AVTZ & N & & 4.75 & 4.64 & 4.73 & & 4.44 & & & 4.48 & 4.60 & 4.60 & 4.62 & 4.47 & 4.63 & 4.23 & 4,43 \\ + 90 & & 10 & 710 & $^3B_{2u}$   & 3 & V & ppi & 96.8 & & 4.64 & CC3/AVTZ & N & & 4.88 & 4.86 & 5.08 & & 4.67 & & & 4.64 & 4.79 & 4.80 & 4.82 & 4.62 & 4.84 & 4.39 & 4,62 \\ + 91 & & 10 & 710 & $^3B_{3u}$   & 3 & V & ppi & 97.5 & & 4.95 & CC3/AVTZ & N & & 5.08 & 4.98 & 5.22 & & 4.94 & & & 4.95 & 5.12 & 5.15 & 5.09 & 4.95 & 4.96 & 4.68 & 4,82 \\ + 92 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 97.3 & & 5.49 & CC3/AVTZ & N & & 5.79 & 5.71 & 5.78 & & 5.53 & & & 5.49 & 5.57 & 5.57 & 5.62 & 5.42 & 5.69 & 5.23 & 5,46 \\ + 93 & & 10 & 710 & $^3B_{1g}$   & 3 & V & ppi & 95.6 & & 6.17 & CC3/AVTZ & N & & 6.58 & 6.12 & 6.69 & & 6.40 & & & 6.17 & 6.45 & 6.44 & 6.33 & 6.27 & 6.15 & 6.15 & 6,15 \\ + 94 & & 10 & 710 & $^3A_g$ & 3 & V & ppi & 95.2 & & 6.39 & CC3/AVTZ & N & & 6.66 & 6.57 & 6.83 & & 6.56 & & & 6.39 & 6.69 & 6.69 & 6.65 & 6.53 & 6.57 & 6.16 & 6,37 \\ + 95 & Nitroxyl & 2 & 13 & $^1A^{\prime\prime}$   & 1 & V & npi & 93.2 & 0.000 & 1.74 & exFCI/AVTZ & Y & & 1.80 & 1.74 & 1.74 & 1.56 & 1.76 & 1.74 & 1.75 & 1.75 & 1.88 & 1.93 & 1.87 & 1.68 & 1.68 & 1.50 & 1,59 \\ + 96 & & 2 & 13 & $^1A^\prime$   & 1 & V & dou & 0.3 & 0.000 & 4.33 & exFCI/AVTZ & Y & & & & & & & & 5.51 & 5.26 & & & & & & 2.55 & \\ + 97 & & 2 & 13 & $^1A^\prime$   & 1 & R & non-d & 92.4 & 0.038 & 6.27 & CCSDTQ/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 5.81 & 5.72 & 6.33 & 6.26 & 6.30 & 6.25 & 6.29 & 6.26 & 6.27 & 6.25 & 6.07 & 6.09 & 5.73 & 6.42 & 6,08 \\ + 98 & & 2 & 13 & $^3A^{\prime\prime}$   & 3 & V & npi & 99.2 & & 0.88 & exFCI/AVTZ & Y & & 0.91 & 0.84 & 0.84 & 0.75 & 0.85 & & & 0.88 & 1.08 & 1.13 & 1.03 & 0.91 & 0.78 & 0.59 & 0,69 \\ + 99 & & 2 & 13 & $^3A^\prime$   & 3 & V & ppi & 98.5 & & 5.61 & exFCI/AVTZ & Y & & 5.72 & 5.44 & 5.73 & 5.25 & 5.49 & & & 5.59 & 5.59 & 5.63 & 5.81 & 5.49 & 5.46 & 5.08 & 5,27 \\ + 100 & Streptocyanine-C3 & 5 & 56 & $^1B_2$   & 1 & V & ppi & 87.2 & 0.755 & 4.82 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 4.76 & 4.92 & 4.93 & 4.41 & 4.94 & 4.82 & 4.85 & 4.82 & 4.71 & 4.87 & 4.89 & 4.49 & 4.71 & 4.76 & 4,74 \\ + 101 & & 5 & 56 & $^3B_2$   & 3 & V & ppi & 98.0 & & 3.44 & exFCI/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 3.62 & 3.57 & 3.52 & 3.31 & 3.40 & & & 3.44 & 3.66 & 3.70 & 3.66 & 3.50 & 3.51 & 3.23 & 3,37 \\ + 102 & Streptocyanine-C5 & 7 & 710 & $^1B_2$   & 1 & V & ppi & 85.8 & 1.182 & 3.64 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.60 & 3.77 & 3.86 & & 3.79 & 3.68 & 3.69 & 3.66 & 3.56 & 3.71 & 3.73 & 3.33 & 3.54 & 3.54 & 3,54 \\ + 103 & & 7 & 710 & $^3B_2$   & 3 & V & ppi & 97.7 & & 2.47 & CCSDT/6-31+G(d) + [CC3/AVTZ - CC3/6-31+G(d)] & Y & & 2.68 & 2.60 & 2.65 & 2.32 & 2.45 & & & 2.48 & 2.73 & 2.76 & 2.71 & 2.56 & 2.54 & 2.25 & 2,40 \\ + 104 & Thioacrolein & 4 & 4 & $^1A^{\prime\prime}$   & 1 & V & npi & 86.4 & 0.000 & 2.11 & CCSDT/AVTZ & Y & & 2.22 & 2.28 & 2.04 & 2.14 & 2.26 & 2.16 & 2.17 & 2.14 & 2.27 & 2.40 & 2.36 & 2.10 & 2.14 & 1.98 & 2,06 \\ + 105 & & 4 & 4 & $^3A^{\prime\prime}$   & 3 & V & npi & 96.9 & & 1.91 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 1.96 & 1.96 & 1.78 & 1.90 & 1.98 & & & 1.93 & 2.06 & 2.17 & 2.10 & 1.92 & 1.85 & 1.77 & 1,81 \\ +\end{tabular} \ No newline at end of file From 222fb53f14e4e99147aafcd614232f018173e4c6 Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 10 Sep 2020 15:37:48 +0200 Subject: [PATCH 13/24] subsets --- config.toml | 15 ++++++++---- content/_index.md | 1 + content/subsets.md | 48 +++++++++++++++++++++++++++++++++++++++ static/img/molecules.pdf | Bin 0 -> 59439 bytes static/img/subsets.pdf | Bin 0 -> 35598 bytes 5 files changed, 59 insertions(+), 5 deletions(-) create mode 100644 content/subsets.md create mode 100644 static/img/molecules.pdf create mode 100644 static/img/subsets.pdf diff --git a/config.toml b/config.toml index 99d437e6..3d9b5ef8 100644 --- a/config.toml +++ b/config.toml @@ -37,30 +37,35 @@ theme = "beautifulhugo" url = "" weight = 1 +[[menu.main]] + name = "Subsets" + url = "subsets" + weight = 3 + [[menu.main]] name = "Dataset" url = "dataset" - weight = 2 + weight = 4 [[menu.main]] name = "Publications" url = "publications" - weight = 3 + weight = 5 [[menu.main]] name = "About" url = "about" - weight = 4 + weight = 6 [[menu.main]] name = "Funding" url = "funding" - weight = 5 + weight = 7 [[menu.main]] identifier = "external" name = "External links" - weight = 6 + weight = 8 [[menu.main]] parent="external" diff --git a/content/_index.md b/content/_index.md index 66e62cfb..02d6dece 100644 --- a/content/_index.md +++ b/content/_index.md @@ -7,6 +7,7 @@ draft: false ## The QUEST database of excitation energies The purpose of the [QUEST](about) project is to provide reference (i.e. highly accurate) vertical excitation energies for small- and medium-sized molecules in order to compare the precision of computational quantum chemistry methods thanks to reliable and fair statistical analyses. One of the key aspect of the QUEST dataset is that it does not rely on any experimental values, avoiding potential biases inherently linked to experiments and facilitating in the process theoretical cross comparisons. +The QUEST dataset of vertical excitations is composed by 5 subsets which are described in the [SUBSETS section](subsets). This website is an integral part of this project and makes it possible to dynamically compare the accuracy of a given method with respect to various variables such as the molecule size or its family, the nature of the excited states, the size of the basis set, and many others. See the [DATASET section](dataset). diff --git a/content/subsets.md b/content/subsets.md new file mode 100644 index 00000000..c7a06c54 --- /dev/null +++ b/content/subsets.md @@ -0,0 +1,48 @@ +--- +title: "Subsets" +date: 2020-09-10 15:00 +draft: false +--- + +The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, $n \ra \pis$, $\pi \ra \pis$, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. +The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. +The QUEST dataset of vertical excitations is composed by 5 subsets: + +{{< figure src="/img/subsets.pdf" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} + +{{< figure src="/img/molecules.pdf" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}} + +### [QUEST#1](https://pubs.acs.org/doi/10.1021/acs.jctc.8b00406) +The QUEST#1 benchmark set consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest +streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) another one including further corrections for basis set incompleteness and "all electron" effects. +For the former set, we systematically selected FCI/aug-cc-pVTZ values to define our TBEs except in very few cases. +For the latter set, both the "all electron" correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and slightly more compact basis sets for the larger compounds. + +### [QUEST#2](https://pubs.acs.org/doi/10.1021/acs.jctc.8b01205) +The QUEST#2 benchmark set reports reference energies for double excitations. +This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). +The TBEs of the QUEST#2 set are obtained with SCI and/or multiconfigurational [CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford. +An important addition to this second study was the inclusion of various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc). + +### [QUEST#3](https://pubs.acs.org/doi/10.1021/acs.jctc.9b01216) +The QUEST#3 benchmark set is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states. +For these 238 transitions, we have estimated that 224 are chemically accurate for the considered geometry. +To define the TBEs of the QUEST#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very large reference spaces (up to hundred million determinants in certain cases), as well as the most reliable multiconfigurational method, NEVPT2, for double excitations. +Most of our TBEs are based on CCSDTQ (4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies. +For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. + +### [QUEST#4](https://pubs.acs.org/doi/10.1021/acs.jctc.0c00227) +The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths. +An "exotic" subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms (carbonyl fluoride, \ce{CCl2}, \ce{CClF}, \ce{CF2}, difluorodiazirine, formyl fluoride, \ce{HCCl}, \ce{HCF}, \ce{HCP}, \ce{HPO}, \ce{HPS}, \ce{HSiF}, \ce{SiCl2}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO}, \ce{NH2}, nitromethyl, \ce{NO}, \ce{OH}, \ce{PH2}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. +This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set. +We further performed high-order CC calculations to ascertain these estimates. + +### [QUEST#5]() + +The QUEST#5 subset is composed by additional accurate excitation energies that we have produced for the present website. +This new set gathers small molecules as well as larger molecules (aza-naphthalene, benzoquinone, cyclopentadienone, cyclopentadienethione, hexatriene, maleimide, naphthalene, nitroxyl, streptocyanine-C3, streptocyanine-C5, and thioacrolein). +QUEST#5 does also provide additional FCI/6-31+G* estimates of the lowest singlet and triplet transitions for the five- and six-membered rings considered in QUEST#3. + + + + diff --git a/static/img/molecules.pdf b/static/img/molecules.pdf new file mode 100644 index 0000000000000000000000000000000000000000..f5be1ae91d6481ff350e576e1792bfa4138b528a GIT binary patch literal 59439 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zq_t42H}=FQ2F%-)nzJr!c7!u!l95pH^8WrgP;b4-yhr?wS^IK zU4Wanvfh)_6)0mi(bAfjM5#r?O^~@%8g8YGDuFVd^cCoc?;VxMYo8n;5(5eDc+z=c z9O3XceL}&J#zyt`PJ&nCh&t>utM7T~qifEpH@kB&5973-x?*SADzhCTOKz4As?^{* zRk4xUZ-r#f#iD1mmT`$ctvY{RSyubQWLpFpPxYVOm^ zSxu{_3*yRdaBNdvDVe$J&-#T7eBty8M43YhIk@D>2O7=T^E29JA0`A}y%OGT{;YV~ z2YBha#zjmCtE`Qh>QD};jmj6$69V1#)MP%L#|)zj`--kll{6;`tCPwr*vY#T_XXWN zlelQ@`efCh(T|O(4ssR$QI3rMl~!qv3||D!n(e~~2M*u?$k-i$b7KAmXKG^v&J{QS z0uTVg-yAs{J^&G6d&ecXF9(2@YTMEa1vp>|L57f_F~O2bB~tZ4SYR5Wf<{yWBDB+x zU`YX~B;eN&_!K(^+Yc^qMt|vc!|D9jxm@XCr-FqAiqadsE~Wz~?~7BOon#OS`Ri6PY%gT;4B?Fq8)Q+bWTQJ$HS{}aLTwDKHHW2UG<};>w%VW{A eT{`gJyz%&SE Date: Thu, 10 Sep 2020 16:06:34 +0200 Subject: [PATCH 14/24] Fix bug when %T1 or f exist and not energy value --- tools/lib/formats/default/fromXLSToLaTeXHandler.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/lib/formats/default/fromXLSToLaTeXHandler.py b/tools/lib/formats/default/fromXLSToLaTeXHandler.py index 2ad193ab..4e9d6404 100644 --- a/tools/lib/formats/default/fromXLSToLaTeXHandler.py +++ b/tools/lib/formats/default/fromXLSToLaTeXHandler.py @@ -112,7 +112,7 @@ class fromXLSToLaTeXHandler(formatHandlerBase): st=state(stDict["number"],stDict["multiplicity"],stDict["symetry"]) T1=values["\\%T_1"] if "\\%T_1" in values else None oF= values["f"] if "f" in values else None - val,unsafe=values[""] + val,unsafe= values[""] if "" in values else [None,False] data.excitations.append(excitationValue(initialState,st,val,type=ty,T1=T1,isUnsafe=unsafe,oscilatorForces=oF)) datalist.append(data) return datalist \ No newline at end of file From 85d8ee87c051b8ccd22a4acd638e2a48b690aec7 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 16:07:35 +0200 Subject: [PATCH 15/24] Update QUEST#5 data from Denis XLSX --- .../aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 36 +++++++++--------- .../abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat | 29 ++++++++++++++ .../aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 29 ++++++++++++++ ...aphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 29 ++++++++++++++ .../aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 29 ++++++++++++++ .../abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat | 33 +++++++++------- .../abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat | 26 ++++++------- ...opentadienethione_ADC(2.5)_aug-cc-pVTZ.dat | 12 +++--- ...cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat | 12 +++--- .../data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat | 18 +++++++++ .../data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat | 18 +++++++++ static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat | 18 +++++++++ static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat | 14 +++++++ .../abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat | 14 +++++++ .../data/abs/diazirine_CCSD_aug-cc-pVTZ.dat | 18 +++++++++ .../data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat | 18 +++++++++ ...zirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 18 +++++++++ .../diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat | 18 +++++++++ static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat | 18 +++++++++ .../abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat | 4 +- .../abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat | 12 +++--- .../abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat | 4 +- .../data/abs/hexatriene_CC2_aug-cc-pVTZ.dat | 4 +- .../data/abs/hexatriene_CC3_aug-cc-pVTZ.dat | 4 +- .../abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat | 4 +- .../data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat | 4 +- .../abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat | 4 +- .../abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat | 4 +- ...triene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 4 +- ...hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 4 +- .../abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat | 4 +- .../abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat | 4 +- .../data/abs/hexatriene_TBE_aug-cc-pVTZ.dat | 4 +- .../abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat | 18 ++++----- .../abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat | 16 ++++---- .../abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat | 38 +++++++++---------- .../abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat | 16 ++++---- .../data/abs/naphthalene_CC2_aug-cc-pVTZ.dat | 16 ++++---- .../data/abs/naphthalene_CC3_aug-cc-pVTZ.dat | 28 +++++++------- .../abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat | 16 ++++---- .../data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat | 16 ++++---- .../abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat | 16 ++++---- .../abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat | 16 ++++---- ...halene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat | 16 ++++---- ...aphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat | 16 ++++---- .../abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat | 16 ++++---- .../data/abs/naphthalene_TBE_aug-cc-pVTZ.dat | 28 +++++++------- .../abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat | 8 ++-- ...streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- ...streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- .../abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat | 4 +- 57 files changed, 636 insertions(+), 235 deletions(-) create mode 100644 static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat create mode 100644 static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat diff --git a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index d5e76050..b397851a 100644 --- a/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,21 +8,21 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.15 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.25 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.36 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.62 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.02 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.43 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.41 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.58 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.82 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.05 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ true - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.57 _ _ true - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.71 _ _ true - 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.75 _ _ true - 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.38 _ _ true - 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ true - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.71 _ _ true - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3,15 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,25 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4,36 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,62 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,02 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5,43 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5,41 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,58 _ _ true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,82 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,05 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,57 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,71 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3,75 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,38 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4,74 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,71 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4,88 _ _ true diff --git a/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23db9625 --- /dev/null +++ b/static/data/abs/aza-naphthalene_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.11 88.5 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.53 87.3 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.86 84.1 _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.13 82.6 n.d. true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 88.5 0.028 true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 85.3 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.89 84.8 _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 90.5 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true diff --git a/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..4975a823 --- /dev/null +++ b/static/data/abs/aza-naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.74 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.59 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.74 _ _ true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.19 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.49 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.85 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.00 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.59 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.13 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3253a911 --- /dev/null +++ b/static/data/abs/aza-naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.33 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.67 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.91 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.93 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.76 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.39 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.87 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.96 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.10 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.93 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.21 _ _ true diff --git a/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..87ec6a18 --- /dev/null +++ b/static/data/abs/aza-naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,29 @@ +# Molecule : Aza-naphthalene +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.52 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.88 _ _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.38 _ _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.87 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.77 _ _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.85 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.76 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.24 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.86 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.97 _ _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.11 _ _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.22 _ _ true diff --git a/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat index bfa3290f..05ecbc9c 100644 --- a/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/aza-naphthalene_TBE_aug-cc-pVTZ.dat @@ -8,17 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 _ _ false - 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false - 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 _ _ true - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 _ _ false - 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 _ _ true - 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 _ _ true - 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.14 88.5 _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.28 86.5 0.190 false + 1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.34 88.5 n.d. false + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 87.3 _ false + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 84.1 _ false + 1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.24 82.6 n.d. true + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 83.1 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.68 88.5 0.028 true + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 85.3 _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.92 84.8 _ false + 1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.50 90.5 _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 96.5 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.67 97.2 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.75 97.7 _ true + 1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.77 97.1 _ true + 1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.34 48.0 _ true + 1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.61 95.3 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 96.6 _ true + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.87 96.6 _ true diff --git a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat index 704be870..258394e2 100644 --- a/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/benzoquinone_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,16 +8,16 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.82 _ _ false - 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.98 _ _ false - 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.51 _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ true - 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5.58 _ _ true - 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.62 _ _ false - 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ true - 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.26 _ _ true - 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2.70 _ _ false - 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.05 _ _ false - 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,82 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 2,98 _ _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,51 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5,44 _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 5,58 _ _ true + 1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5,62 _ _ false + 1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6,17 _ _ true + 1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6,26 _ _ true + 1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 7,16 _ _ false + 1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false + 1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 2,70 _ _ false + 1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,05 _ _ false + 1 1 A_g 1 3 B_{3g} (\mathrm{V};\pi \rightarrow \pi^\star) 3,35 _ _ false diff --git a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat index fe46168a..e6480566 100644 --- a/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienethione_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,51 _ _ false + 1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,70 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1,32 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 1,76 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 2,37 _ _ false diff --git a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat index 678eebd4..365fa871 100644 --- a/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/cyclopentadienone_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2.86 _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3.46 _ _ false - 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,86 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,46 _ _ false + 1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ true + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,17 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 2,53 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4,08 _ _ false diff --git a/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..50b58f39 --- /dev/null +++ b/static/data/abs/diazirine_ADC(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : ADC(2),aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.47 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.33 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.87 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.32 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.27 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.77 _ _ true diff --git a/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..9a8e2227 --- /dev/null +++ b/static/data/abs/diazirine_ADC(2.5)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : ADC(2.5),aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4,02 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7,24 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7,34 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7,92 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,38 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,99 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6,04 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6,73 _ _ true diff --git a/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0e73b8d9 --- /dev/null +++ b/static/data/abs/diazirine_ADC(3)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : ADC(3),aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.82 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.00 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.34 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.97 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.20 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.80 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.68 _ _ true diff --git a/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..424585ec --- /dev/null +++ b/static/data/abs/diazirine_CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CC2,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.2 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.45 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.26 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.81 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.55 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.75 _ _ true diff --git a/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..761629d4 --- /dev/null +++ b/static/data/abs/diazirine_CC3_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CC3,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.11 92.5 0.002 true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.31 90.9 _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.45 93.5 0.000 true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.04 93.8 0.132 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.51 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 98.8 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.13 98.3 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.83 98.4 _ true diff --git a/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6dab80d2 --- /dev/null +++ b/static/data/abs/diazirine_CCCSDT-3_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCCSDT-3,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.32 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.46 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false diff --git a/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..834b520a --- /dev/null +++ b/static/data/abs/diazirine_CCSD(2)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSD(2),aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.67 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.61 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.28 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.96 _ _ true diff --git a/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..6fc540c9 --- /dev/null +++ b/static/data/abs/diazirine_CCSDR(3)_aug-cc-pVTZ.dat @@ -0,0 +1,14 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSDR(3),aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.12 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.33 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.47 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.05 _ _ false diff --git a/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..bc726410 --- /dev/null +++ b/static/data/abs/diazirine_CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CCSD,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.18 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.55 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.11 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.53 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.17 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.81 _ _ true diff --git a/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat new file mode 100644 index 00000000..23ce5020 --- /dev/null +++ b/static/data/abs/diazirine_CIS(D)_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : CIS(D),aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.74 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.94 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 7.91 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.63 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.55 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.97 _ _ true diff --git a/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..0412e044 --- /dev/null +++ b/static/data/abs/diazirine_SCS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SCS-CC2,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.28 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.52 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.51 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.70 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.29 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.44 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.89 _ _ true diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..8f2bea27 --- /dev/null +++ b/static/data/abs/diazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.14 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.39 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.58 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.07 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.60 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.85 _ _ true diff --git a/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat new file mode 100644 index 00000000..3ec6ad56 --- /dev/null +++ b/static/data/abs/diazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SOS-ADC(2) [TM],aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.58 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.72 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.22 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.76 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.99 _ _ true diff --git a/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat new file mode 100644 index 00000000..d1a0f67a --- /dev/null +++ b/static/data/abs/diazirine_SOS-CC2_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : SOS-CC2,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.33 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.56 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.63 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.14 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.77 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.52 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.95 _ _ true diff --git a/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat new file mode 100644 index 00000000..e559966f --- /dev/null +++ b/static/data/abs/diazirine_STEOM-CCSD_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : STEOM-CCSD,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.03 _ _ true + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) 7.01 _ _ true + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.48 _ _ true + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.06 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.46 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) 6.7 _ _ true diff --git a/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat new file mode 100644 index 00000000..96c06fe0 --- /dev/null +++ b/static/data/abs/diazirine_TBE_aug-cc-pVTZ.dat @@ -0,0 +1,18 @@ +# Molecule : Diazirine +# Comment : +# code : +# method : TBE,aug-cc-pVTZ +# geom : +# article : QUEST5-1 + +# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe +####################### ####################### ######################################## ############# ####### ################### ############## +# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) _ 92.5 0.002 false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false + 1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) _ 93.5 0.000 false + 1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 98.3 _ false + 1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) _ 98.4 _ false diff --git a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat index b017be80..6bd84210 100644 --- a/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2)_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.77 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.91 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.85 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false diff --git a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat index 49b32cd0..16e6d035 100644 --- a/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,9 +8,9 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 _ _ true - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.66 _ _ false - 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.81 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.65 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_g 1 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 5,14 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,60 _ _ true + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,66 _ _ false + 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5,81 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2,65 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4,26 _ _ false diff --git a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat index ae4d9eba..76a3bf9b 100644 --- a/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_ADC(3)_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.55 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.44 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ false diff --git a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat index 9e0e57e3..9b98a9ce 100644 --- a/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC2_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.70 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.84 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.84 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false diff --git a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat index 85ec2412..21f5de4d 100644 --- a/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CC3_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 65.3 _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.78 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.86 93.5 _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat index ab3a7fe3..9e9ad29c 100644 --- a/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD(2)_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.95 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.09 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.83 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 _ _ false diff --git a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat index c97eaec9..ce78aadc 100644 --- a/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CCSD_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.85 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.00 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.68 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat index 5ade0989..60e5e734 100644 --- a/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_CIS(D)_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.77 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.80 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.53 _ _ false diff --git a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat index acafc88d..c0337a29 100644 --- a/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SCS-CC2_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.88 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.05 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.93 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index fbcbac3d..06f6b86d 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.68 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.93 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.10 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.86 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false diff --git a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index 40c2fc7a..39669c45 100644 --- a/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 6.03 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.20 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat index b548a093..b5c0d231 100644 --- a/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_SOS-CC2_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.82 _ _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.98 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.98 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false diff --git a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat index 7ae540e7..773ea7d4 100644 --- a/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_STEOM-CCSD_aug-cc-pVTZ.dat @@ -10,5 +10,5 @@ # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.90 _ _ false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 6.01 _ _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.53 _ _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.26 _ _ false diff --git a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat index f01aff94..d306c460 100644 --- a/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/hexatriene_TBE_aug-cc-pVTZ.dat @@ -12,5 +12,5 @@ 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 65.3 _ true 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.79 93.6 0.009 false 1 1 A_g 1 1 B_g (\mathrm{R};\pi \rightarrow 3p) 5.94 93.5 _ false - 1 1 A_g 2 1 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false - 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false + 1 1 A_g 1 3 B_u (\mathrm{V};\pi \rightarrow \pi^\star) 2.73 97.9 _ false + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 4.36 98.3 _ false diff --git a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat index b8c5972d..439f067e 100644 --- a/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/maleimide_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,12 +8,12 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) #NOM ? _ _ false - 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,81 _ _ false + 1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4,55 _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,85 _ _ false + 1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6,16 _ _ false + 1 1 A_1 3 1 B_2 (\mathrm{R};n \rightarrow 3s) 7,26 _ _ false + 1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3,39 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,82 _ _ false + 1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,22 _ _ false + 1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4,29 _ _ false diff --git a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat index fd0c5d33..9141cf67 100644 --- a/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2)_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.52 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.20 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.63 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.84 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.96 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true diff --git a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat index ca2739fe..33168c3c 100644 --- a/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,22 +8,22 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ true + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,33 _ _ false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,79 _ _ false + 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5,56 _ _ false + 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5,85 _ _ false + 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,88 _ _ true + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 5,98 _ _ false + 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 5,95 _ _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,08 _ _ true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6,26 _ _ false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6,35 _ _ false + 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,46 _ _ false + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3,12 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,11 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4,43 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,62 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4,82 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5,46 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6,15 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6,37 _ _ true diff --git a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat index 45c2adf7..1145cff6 100644 --- a/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_ADC(3)_aug-cc-pVTZ.dat @@ -19,11 +19,11 @@ 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.31 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 2.92 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.90 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.23 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.68 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.16 _ _ true diff --git a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat index c2f66fee..4edb997e 100644 --- a/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC2_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.50 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.16 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.32 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.86 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.98 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.71 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.12 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.57 _ _ true diff --git a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat index 9031d6ef..764d7390 100644 --- a/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CC3_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 85.8 n.d false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 90.3 n.d false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.63 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 84.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.5 _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.15 90.6 n.d true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.32 91.9 n.d false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 90.2 n.d false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.46 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.94 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.04 _ _ false diff --git a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat index ebc0e132..753f9c9a 100644 --- a/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD(2)_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.27 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.47 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.73 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.78 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.83 _ _ true diff --git a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat index 41ebae8d..1b539791 100644 --- a/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CCSD_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.78 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.41 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.07 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.24 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.44 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.67 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.94 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.56 _ _ true diff --git a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat index 9cea7176..e672ec3d 100644 --- a/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_CIS(D)_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.30 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 7.06 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.35 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.54 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.75 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.88 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.79 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.58 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ true diff --git a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat index 36c70563..439a73d2 100644 --- a/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SCS-CC2_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.60 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.26 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.35 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.33 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat index edd46181..99cb9920 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.28 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.13 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.22 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.13 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.47 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.62 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.42 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.27 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.53 _ _ true diff --git a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat index caa343c6..ec91268d 100644 --- a/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.66 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.34 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.36 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.30 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.12 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.45 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true diff --git a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat index 0d0a02d0..0248fdca 100644 --- a/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_SOS-CC2_aug-cc-pVTZ.dat @@ -20,11 +20,11 @@ 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.49 _ _ false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.65 _ _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 7.30 _ _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.37 _ _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.31 _ _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.15 _ _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.57 _ _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.69 _ _ true diff --git a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat index c67e0226..23e1c7b3 100644 --- a/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat +++ b/static/data/abs/naphthalene_TBE_aug-cc-pVTZ.dat @@ -8,23 +8,23 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 _ false - 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 _ false + 1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 85.8 n.d false + 1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.90 90.3 n.d false 1 1 A_g 1 1 A_u (\mathrm{R};\pi \rightarrow 3p) 5.65 92.7 _ false 1 1 A_g 1 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 84.7 _ false + 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 92.8 _ false 1 1 A_g 1 1 B_{2g} (\mathrm{R};\pi \rightarrow 3p) 6.09 92.5 _ false - 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 _ true - 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 _ false - 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 _ false + 1 1 A_g 2 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.19 90.6 n.d true + 1 1 A_g 1 1 B_{1u} (\mathrm{R};\pi \rightarrow 3p) 6.33 91.9 n.d false + 1 1 A_g 2 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.42 90.2 n.d false 1 1 A_g 2 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 87.5 _ false 1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.87 71.5 _ false - 1 1 A_g 3 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true - 1 1 A_g 3 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true - 1 1 A_g 3 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true - 1 1 A_g 4 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true - 1 1 A_g 4 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true - 1 1 A_g 3 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true - 1 1 A_g 4 1 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true - 1 1 A_g 4 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true + 1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.17 97.7 _ true + 1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.16 96.6 _ true + 1 1 A_g 1 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 97.8 _ true + 1 1 A_g 2 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.64 96.8 _ true + 1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 97.5 _ true + 1 1 A_g 1 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 97.3 _ true + 1 1 A_g 2 3 B_{1g} (\mathrm{V};\pi \rightarrow \pi^\star) 6.17 95.6 _ true + 1 1 A_g 2 3 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.39 95.2 _ true 1 1 A_g 1 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ true - 1 1 A_g 1 1 B_{3g} (\mathrm{R};\pi \rightarrow 3p) 6.07 _ _ false diff --git a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat index 744d045b..a7ae2d62 100644 --- a/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/nitroxyl_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,7 +8,7 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.59 _ _ false - 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1,59 _ _ false + 1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6,08 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0,69 _ _ false + 1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5,27 _ _ false diff --git a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat index 6cb7b7b5..a6198276 100644 --- a/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c3_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4,74 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,37 _ _ false diff --git a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat index 84d5d195..37258117 100644 --- a/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/streptocyanine-c5_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 3,54 _ _ false + 1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 2,40 _ _ false diff --git a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat index dd32f70a..6c838c1a 100644 --- a/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat +++ b/static/data/abs/thioacrolein_ADC(2.5)_aug-cc-pVTZ.dat @@ -8,5 +8,5 @@ # Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe ####################### ####################### ######################################## ############# ####### ################### ############## # Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe - 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false - 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) #NOM ? _ _ false + 1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 2,06 _ _ false + 1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1,81 _ _ false From c08b57cbaae40a74f9abb043682540c61749acda Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 16:44:45 +0200 Subject: [PATCH 16/24] Using tex shortcode from https://latkin.org/blog/2016/08/07/better-tex-math-typesetting-in-hugo --- content/subsets.md | 2 +- layouts/shortcodes/tex.html | 16 ++++++++++++++++ 2 files changed, 17 insertions(+), 1 deletion(-) create mode 100644 layouts/shortcodes/tex.html diff --git a/content/subsets.md b/content/subsets.md index c7a06c54..39265ec2 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -4,7 +4,7 @@ date: 2020-09-10 15:00 draft: false --- -The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, $n \ra \pis$, $\pi \ra \pis$, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. +The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \ra \pis" >}}, {{< tex "\pi \ra \pis" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. The QUEST dataset of vertical excitations is composed by 5 subsets: diff --git a/layouts/shortcodes/tex.html b/layouts/shortcodes/tex.html new file mode 100644 index 00000000..8f2c7668 --- /dev/null +++ b/layouts/shortcodes/tex.html @@ -0,0 +1,16 @@ + + {{ if .IsNamedParams }} + $${{ .Get "display" }}$$ + {{ else }} + \({{ .Get 0 }}\) + {{ end }} + +

+ +
+ {{ else }} + + {{ end }} + \ No newline at end of file From fee079153b2b0a5f19ab142df67fb14773da928c Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 16:54:36 +0200 Subject: [PATCH 17/24] Use standard LaTeX in subsets --- content/subsets.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/subsets.md b/content/subsets.md index 39265ec2..69d21565 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -4,7 +4,7 @@ date: 2020-09-10 15:00 draft: false --- -The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \ra \pis" >}}, {{< tex "\pi \ra \pis" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. +The QUEST database provides theoretical best estimates (TBEs) for more than 470 highly-accurate excitation energies of various natures (valence, Rydberg, {{< tex "n \rightarrow \pi^\star" >}}, {{< tex "\pi \rightarrow \pi^\star" >}}, singlet, doublet, triplet, and double excitations) for molecules ranging from diatomics to molecules as large as naphthalene. The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. The QUEST dataset of vertical excitations is composed by 5 subsets: From 81e33a9d5ee63495579a09f8a4d5d3e841b07d57 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 17:03:02 +0200 Subject: [PATCH 18/24] Use doi.org for each publication url in subsets --- content/subsets.md | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/content/subsets.md b/content/subsets.md index 69d21565..53ecc567 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -12,26 +12,26 @@ The QUEST dataset of vertical excitations is composed by 5 subsets: {{< figure src="/img/molecules.pdf" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}} -### [QUEST#1](https://pubs.acs.org/doi/10.1021/acs.jctc.8b00406) +### [QUEST#1](https://doi.org/10.1021/acs.jctc.8b00406) The QUEST#1 benchmark set consists of 110 vertical excitation energies (as well as oscillator strengths) from 18 molecules with sizes ranging from one to three non-hydrogen atoms (water, hydrogen sulfide, ammonia, hydrogen chloride, dinitrogen, carbon monoxide, acetylene, ethylene, formaldehyde, methanimine, thioformaldehyde, acetaldehyde, cyclopropene, diazomethane, formamide, ketene, nitrosomethane, and the smallest streptocyanine). For this set, we provided two sets of TBEs: i) one obtained within the frozen-core approximation and the aug-cc-pVTZ basis set, and ii) another one including further corrections for basis set incompleteness and "all electron" effects. For the former set, we systematically selected FCI/aug-cc-pVTZ values to define our TBEs except in very few cases. For the latter set, both the "all electron" correlation and the basis set corrections were systematically obtained at the CC3 level of theory and with the d-aug-cc-pV5Z basis for the nine smallest molecules, and slightly more compact basis sets for the larger compounds. -### [QUEST#2](https://pubs.acs.org/doi/10.1021/acs.jctc.8b01205) +### [QUEST#2](https://doi.org/10.1021/acs.jctc.8b01205) The QUEST#2 benchmark set reports reference energies for double excitations. This set gathers 20 vertical transitions from 14 small- and medium-size molecules (acrolein, benzene, beryllium atom, butadiene, carbon dimer and trimer, ethylene, formaldehyde, glyoxal, hexatriene, nitrosomethane, nitroxyl, pyrazine, and tetrazine). The TBEs of the QUEST#2 set are obtained with SCI and/or multiconfigurational [CASSCF, CASPT2, (X)MS-CASPT2, and NEVPT2] calculations depending on the size of the molecules and the level of theory that we could afford. An important addition to this second study was the inclusion of various flavors of multiconfigurational methods (CASSCF, CASPT2, and NEVPT2) in addition to high-order CC methods including, at least, perturbative triples (CC3, CCSDT, CCSDTQ, etc). -### [QUEST#3](https://pubs.acs.org/doi/10.1021/acs.jctc.9b01216) +### [QUEST#3](https://doi.org/10.1021/acs.jctc.9b01216) The QUEST#3 benchmark set is, by far, our largest set, and consists of highly accurate vertical transition energies and oscillator strengths obtained for 27 molecules encompassing 4, 5, and 6 non-hydrogen atoms (acetone, acrolein, benzene, butadiene, cyanoacetylene, cyanoformaldehyde, cyanogen, cyclopentadiene, cyclopropenone, cyclopropenethione, diacetylene, furan, glyoxal, imidazole, isobutene, methylenecyclopropene, propynal, pyrazine, pyridazine, pyridine, pyrimidine, pyrrole, tetrazine, thioacetone, thiophene, thiopropynal, and triazine) for a total of 238 vertical transition energies and 90 oscillator strengths with a reasonably good balance between singlet, triplet, valence, and Rydberg excited states. For these 238 transitions, we have estimated that 224 are chemically accurate for the considered geometry. To define the TBEs of the QUEST#3 set, we employed CC methods up to the highest technically possible order (CC3, CCSDT, and CCSDTQ), and, when affordable SCI calculations with very large reference spaces (up to hundred million determinants in certain cases), as well as the most reliable multiconfigurational method, NEVPT2, for double excitations. Most of our TBEs are based on CCSDTQ (4 non-hydrogen atoms) or CCSDT (5 and 6 non-hydrogen atoms) excitation energies. For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pVTZ (sometimes with basis set extrapolation) and CC3/aug-cc-pVQZ transition energies as well as CC3/aug-cc-pVTZ oscillator strengths for each dipole-allowed transition. -### [QUEST#4](https://pubs.acs.org/doi/10.1021/acs.jctc.0c00227) +### [QUEST#4](https://doi.org/10.1021/acs.jctc.0c00227) The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths. An "exotic" subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms (carbonyl fluoride, \ce{CCl2}, \ce{CClF}, \ce{CF2}, difluorodiazirine, formyl fluoride, \ce{HCCl}, \ce{HCF}, \ce{HCP}, \ce{HPO}, \ce{HPS}, \ce{HSiF}, \ce{SiCl2}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO}, \ce{NH2}, nitromethyl, \ce{NO}, \ce{OH}, \ce{PH2}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set. From 00ef5d82addfa90f31a24716c7f767624d1c2703 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 17:15:35 +0200 Subject: [PATCH 19/24] Add tex shortcode for all molecule formulas --- content/subsets.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/subsets.md b/content/subsets.md index 53ecc567..4ab27c4b 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -33,7 +33,7 @@ For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pV ### [QUEST#4](https://doi.org/10.1021/acs.jctc.0c00227) The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths. -An "exotic" subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms (carbonyl fluoride, \ce{CCl2}, \ce{CClF}, \ce{CF2}, difluorodiazirine, formyl fluoride, \ce{HCCl}, \ce{HCF}, \ce{HCP}, \ce{HPO}, \ce{HPS}, \ce{HSiF}, \ce{SiCl2}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, \ce{BeF}, \ce{BeH}, \ce{BH2}, \ce{CH}, \ce{CH3}, \ce{CN}, \ce{CNO}, \ce{CON}, \ce{CO+}, \ce{F2BO}, \ce{F2BS}, \ce{H2BO}, \ce{HCO}, \ce{HOC}, \ce{H2PO}, \ce{H2PS}, \ce{NCO}, \ce{NH2}, nitromethyl, \ce{NO}, \ce{OH}, \ce{PH2}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. +An "exotic" subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms (carbonyl fluoride, {{< tex "\ce{CCl2}">}}, {{< tex "\ce{CClF}">}}, {{< tex "\ce{CF2}">}}, difluorodiazirine, formyl fluoride, {{< tex "\ce{HCCl}">}}, {{< tex "\ce{HCF}">}}, {{< tex "\ce{HCP}">}}, {{< tex "\ce{HPO}">}}, {{< tex "\ce{HPS}">}}, {{< tex "\ce{HSiF}">}}, {{< tex "\ce{SiCl2}">}}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, {{< tex "\ce{BeF}">}}, {{< tex "\ce{BeH}">}}, {{< tex "\ce{BH2}">}}, {{< tex "\ce{CH}">}}, {{< tex "\ce{CH3}">}}, {{< tex "\ce{CN}">}}, {{< tex "\ce{CNO}">}}, {{< tex "\ce{CON}">}}, {{< tex "\ce{CO+}">}}, {{< tex "\ce{F2BO}">}}, {{< tex "\ce{F2BS}">}}, {{< tex "\ce{H2BO}">}}, {{< tex "\ce{HCO}">}}, {{< tex "\ce{HOC}">}}, {{< tex "\ce{H2PO}">}}, {{< tex "\ce{H2PS}">}}, {{< tex "\ce{NCO}">}}, {{< tex "\ce{NH2}">}}, nitromethyl, {{< tex "\ce{NO}">}}, {{< tex "\ce{OH}">}}, {{< tex "\ce{PH2}">}}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set. We further performed high-order CC calculations to ascertain these estimates. From 43629ee74ea37e55ae7dc127cf36863a198da4fa Mon Sep 17 00:00:00 2001 From: Pierre-Francois Loos Date: Thu, 10 Sep 2020 17:15:48 +0200 Subject: [PATCH 20/24] pdf to png --- content/subsets.md | 4 ++-- static/img/molecules.pdf | Bin 59439 -> 0 bytes static/img/molecules.png | Bin 0 -> 527226 bytes static/img/subsets.pdf | Bin 35598 -> 0 bytes static/img/subsets.png | Bin 0 -> 88832 bytes 5 files changed, 2 insertions(+), 2 deletions(-) delete mode 100644 static/img/molecules.pdf create mode 100644 static/img/molecules.png delete mode 100644 static/img/subsets.pdf create mode 100644 static/img/subsets.png diff --git a/content/subsets.md b/content/subsets.md index c7a06c54..477b3360 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -8,9 +8,9 @@ The QUEST database provides theoretical best estimates (TBEs) for more than 470 The molecules included in the QUEST dataset have been systematically optimized at the CC3/aug-cc-pVTZ level of theory, except for a very few cases. The QUEST dataset of vertical excitations is composed by 5 subsets: -{{< figure src="/img/subsets.pdf" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} +{{< figure src="/img/subsets.png" title="Composition of each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies" >}} -{{< figure src="/img/molecules.pdf" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}} +{{< figure src="/img/molecules.png" title="Molecules each of the five subsets making up the present QUEST dataset of highly-accurate vertical excitation energies: QUEST#1 (red), QUEST#2 (magenta and/or underlined), QUEST#3 (black), QUEST#4 (green), and QUEST#5 (blue)." >}} ### 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2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 17:18:21 +0200 Subject: [PATCH 21/24] Add \ce for atoms --- content/subsets.md | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/content/subsets.md b/content/subsets.md index 4ab27c4b..ba6f9e81 100644 --- a/content/subsets.md +++ b/content/subsets.md @@ -33,7 +33,7 @@ For all the transitions of the QUEST#3 set, we reported at least CCSDT/aug-cc-pV ### [QUEST#4](https://doi.org/10.1021/acs.jctc.0c00227) The QUEST#4 benchmark set consists of two subsets of excitations and oscillator strengths. -An "exotic" subset of 30 excited states for closed-shell molecules containing F, Cl, P, and Si atoms (carbonyl fluoride, {{< tex "\ce{CCl2}">}}, {{< tex "\ce{CClF}">}}, {{< tex "\ce{CF2}">}}, difluorodiazirine, formyl fluoride, {{< tex "\ce{HCCl}">}}, {{< tex "\ce{HCF}">}}, {{< tex "\ce{HCP}">}}, {{< tex "\ce{HPO}">}}, {{< tex "\ce{HPS}">}}, {{< tex "\ce{HSiF}">}}, {{< tex "\ce{SiCl2}">}}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, {{< tex "\ce{BeF}">}}, {{< tex "\ce{BeH}">}}, {{< tex "\ce{BH2}">}}, {{< tex "\ce{CH}">}}, {{< tex "\ce{CH3}">}}, {{< tex "\ce{CN}">}}, {{< tex "\ce{CNO}">}}, {{< tex "\ce{CON}">}}, {{< tex "\ce{CO+}">}}, {{< tex "\ce{F2BO}">}}, {{< tex "\ce{F2BS}">}}, {{< tex "\ce{H2BO}">}}, {{< tex "\ce{HCO}">}}, {{< tex "\ce{HOC}">}}, {{< tex "\ce{H2PO}">}}, {{< tex "\ce{H2PS}">}}, {{< tex "\ce{NCO}">}}, {{< tex "\ce{NH2}">}}, nitromethyl, {{< tex "\ce{NO}">}}, {{< tex "\ce{OH}">}}, {{< tex "\ce{PH2}">}}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. +An "exotic" subset of 30 excited states for closed-shell molecules containing {{< tex "\ce{F}">}}, {{< tex "\ce{Cl}">}}, {{< tex "\ce{P}">}}, and {{< tex "\ce{Si}">}} atoms (carbonyl fluoride, {{< tex "\ce{CCl2}">}}, {{< tex "\ce{CClF}">}}, {{< tex "\ce{CF2}">}}, difluorodiazirine, formyl fluoride, {{< tex "\ce{HCCl}">}}, {{< tex "\ce{HCF}">}}, {{< tex "\ce{HCP}">}}, {{< tex "\ce{HPO}">}}, {{< tex "\ce{HPS}">}}, {{< tex "\ce{HSiF}">}}, {{< tex "\ce{SiCl2}">}}, and silylidene) and a "radical" subset of 51 doublet-doublet transitions in small radicals (allyl, {{< tex "\ce{BeF}">}}, {{< tex "\ce{BeH}">}}, {{< tex "\ce{BH2}">}}, {{< tex "\ce{CH}">}}, {{< tex "\ce{CH3}">}}, {{< tex "\ce{CN}">}}, {{< tex "\ce{CNO}">}}, {{< tex "\ce{CON}">}}, {{< tex "\ce{CO+}">}}, {{< tex "\ce{F2BO}">}}, {{< tex "\ce{F2BS}">}}, {{< tex "\ce{H2BO}">}}, {{< tex "\ce{HCO}">}}, {{< tex "\ce{HOC}">}}, {{< tex "\ce{H2PO}">}}, {{< tex "\ce{H2PS}">}}, {{< tex "\ce{NCO}">}}, {{< tex "\ce{NH2}">}}, nitromethyl, {{< tex "\ce{NO}">}}, {{< tex "\ce{OH}">}}, {{< tex "\ce{PH2}">}}, and vinyl) characterized by open-shell electronic configurations and an unpaired electron. This represents a total of 81 high-quality TBEs, the vast majority being obtained at the FCI level with at least the aug-cc-pVTZ basis set. We further performed high-order CC calculations to ascertain these estimates. From ea0db71417d11f77465587865229822e827766e2 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Thu, 10 Sep 2020 19:31:39 +0200 Subject: [PATCH 22/24] Change QUEST home image --- config.toml | 2 +- static/img/QUEST-home.png | Bin 0 -> 1661625 bytes 2 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 static/img/QUEST-home.png diff --git a/config.toml b/config.toml index 3d9b5ef8..101884c0 100644 --- a/config.toml +++ b/config.toml @@ -8,7 +8,7 @@ theme = "beautifulhugo" # homeTitle = "" subtitle = "QUantum Excited STates database" [[Params.bigimg]] - src = "data/publis/10/1021/acs/jctc/8b00406/picture.jpeg" + src = "img/QUEST-home.png" desc = "A mountaineering strategy to excited states" [markup] [markup.goldmark] diff --git a/static/img/QUEST-home.png b/static/img/QUEST-home.png new file mode 100644 index 0000000000000000000000000000000000000000..8887aa95cd600279844f18ea61c1cfcbb2e470d6 GIT binary patch literal 1661625 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Date: Thu, 10 Sep 2020 21:38:14 +0200 Subject: [PATCH 23/24] minor corrections --- config.toml | 12 ++++++------ content/_index.md | 2 +- 2 files changed, 7 insertions(+), 7 deletions(-) diff --git a/config.toml b/config.toml index 101884c0..12f4fdca 100644 --- a/config.toml +++ b/config.toml @@ -40,32 +40,32 @@ theme = "beautifulhugo" [[menu.main]] name = "Subsets" url = "subsets" - weight = 3 + weight = 2 [[menu.main]] name = "Dataset" url = "dataset" - weight = 4 + weight = 3 [[menu.main]] name = "Publications" url = "publications" - weight = 5 + weight = 4 [[menu.main]] name = "About" url = "about" - weight = 6 + weight = 5 [[menu.main]] name = "Funding" url = "funding" - weight = 7 + weight = 6 [[menu.main]] identifier = "external" name = "External links" - weight = 8 + weight = 7 [[menu.main]] parent="external" diff --git a/content/_index.md b/content/_index.md index 02d6dece..301fdfc1 100644 --- a/content/_index.md +++ b/content/_index.md @@ -15,7 +15,7 @@ The corresponding literature references associated with the QUEST dataset can be The statistics are represented as data table and graphs (using the [Plotly JavaScript Open Source Graphing Library](https://plotly.com/javascript)). -## Example of charts +## Example of statistical analysis charts {{< figure src="/img/samplelot.png" title="Statistical results for QUEST#1 for single excitations computed with the aug‑cc‑pVTZ basis" >}} From 942fba5f7f939e7874a4ab8558b9a4fd1d99b3f9 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Micka=C3=ABl=20V=C3=A9ril?= Date: Fri, 11 Sep 2020 09:32:13 +0200 Subject: [PATCH 24/24] Performance improvement; don't use the data files for the generation but only the YAML of the publications page --- content/publications.html | 25 ++++++++++++------------- 1 file changed, 12 insertions(+), 13 deletions(-) diff --git a/content/publications.html b/content/publications.html index ff0e1408..f916ea4a 100644 --- a/content/publications.html +++ b/content/publications.html @@ -21,23 +21,22 @@ draft: false

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