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mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 05:43:46 +01:00

Some fixes and update on data

This commit is contained in:
Mickaël Véril 2021-10-27 17:04:56 +02:00 committed by Anthony Scemama
parent 2ae35850e1
commit c726155e81
102 changed files with 161 additions and 161 deletions

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@ -21,10 +21,10 @@
\initialState[Acrolein]{^1A^\prime}
\initialState[Benzene]{^1A_{1g}}
\initialState[Butadiene]{^1A_g}
\initialState[Cyanoacetylene]{^1\Sigma^+}}
\initialState[Cyanoacetylene]{^1\Sigma^+}
\initialState[Cyanoformaldehyde]{^1A^\prime}
\initialState[Cyanogen]{^1\Sigma_g^+}
\initialState[Diacetylene]{^1A^\prime}
\initialState[Diacetylene]{^1\Sigma_g}
\initialState[Glyoxal]{^1A_g}
\initialState[Imidazole]{^1A^\prime}
\initialState[Propynal]{^1A^\prime}
@ -76,7 +76,7 @@
\end{dfbOptions}
\begin{tabular}
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [CC3] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSD(T)(a)* & CCSDR(3) & CCSDT-3 & CC3 & CCSDT & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [Q-Chem] & ADC(2) & ADC(3) & ADC(2.5) \\
& Molecule & Size & Group & State & S/T & V/R & Type & $\%T_1$ [TBE] & $f$ [CC3] & TBE & Method & Safe ? & & CIS(D) & CC2 & EOM-MP2 & STEOM-CCSD & CCSD & CCSD(T)(a) & CCSDR(3) & CCSDT-3 & CC3 & CCSDT & SOS-ADC(2) [TM] & SOS-CC2 & SCS-CC2 & SOS-ADC(2) [QC] & ADC(2) & ADC(3) & ADC(2.5) \\
1 & Acetaldehyde & 3 & 13 & $^1A^{\prime\prime}$ & 1 & V & npi & 91.3 & 0.000 & 4.31 & exFCI/AVTZ & Y & & 4.36 & 4.41 & 4.31 & 4.25 & 4.36 & 4.31 & 4.31 & 4.32 & 4.31 & 4.29 & 4.39 & 4.54 & 4.50 & 4.18 & 4.24 & 4.29 & 4.27 \\
2 & & 3 & 13 & $^3A^{\prime\prime}$ & 3 & V & npi & 97.9 & & 3.97 & exFCI/AVDZ + [CCSDT/AVTZ - CCSDT/AVDZ] & Y & & 3.96 & 3.98 & 3.92 & 3.95 & 3.95 & & & & 3.95 & 3.94 & 4.07 & 4.20 & 4.13 & 3.89 & 3.83 & 3.89 & 3.86 \\
3 & Acetone & 4 & 4 & $^1A_2$  & 1 & V & npi & 91.1 & & 4.47 & CCSDTQ/6-31+G(d) + [CCSDT/AVTZ - CCSDT/6-31+G(d)] & Y & & 4.51 & 4.55 & 4.52 & 4.40 & 4.54 & 4.48 & 4.48 & 4.49 & 4.48 & 4.46 & 4.52 & 4.68 & 4.64 & 4.31 & 4.37 & 4.50 & 4.44 \\

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@ -1,7 +1,7 @@
# Molecule : Acetaldehyde
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Acetone
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Acrolein
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Ammonia
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Aza-naphthalene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Benzene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Benzoquinone
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Butadiene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Carbon monoxide
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Carbonylfluoride
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{CCl2}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{CClF}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{CF2}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Cyanoformaldehyde
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Cyanogen
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Cyclopentadiene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienethione
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Cyclopentadienone
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Cyclopropene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Cyclopropenethione
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Cyclopropenone
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.49 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.37 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.01 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 3.79 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.43 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.51 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.76 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.39 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.03 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 94.4 _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 98.5 _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 98.2 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 94.4 _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 98.5 _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 98.2 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.34 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.80 _ _ false

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@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.63 _ _ false

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@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false

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@ -8,5 +8,5 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false

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@ -8,6 +8,6 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.35 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.79 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.41 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.67 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.01 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.82 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.48 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.14 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.75 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.34 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.99 _ _ false

View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.27 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false

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@ -1,14 +1,14 @@
# Molecule : Diacetylene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.53 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.69 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.11 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.10 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.66 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.83 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.20 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.87 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.21 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.25 _ _ false

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@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.37 _ _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.64 _ _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.05 _ _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.87 _ _ false

View File

@ -8,7 +8,7 @@
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A^\prime 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false
1 1 A^\prime 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 A^\prime 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false
1 1 A^\prime 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false
1 1 \Sigma_g 1 1 \Sigma_u^- (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 94.4 _ false
1 1 \Sigma_g 1 1 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 94.1 _ false
1 1 \Sigma_g 1 3 \Sigma_u^+ (\mathrm{V};\pi \rightarrow \pi^\star) 4.10 98.5 _ false
1 1 \Sigma_g 1 3 \Delta_u (\mathrm{V};\pi \rightarrow \pi^\star) 4.78 98.2 _ false

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@ -1,7 +1,7 @@
# Molecule : Diazirine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Difluorodiazirine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : Dinitrogen
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Ethylene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Formamide
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Formylfluoride
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : Furan
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Glyoxal
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : \ce{HCCl}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{HCF}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{HCP}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : Hexatriene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CCSD(T),aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : \ce{HPO}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{HPS}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : \ce{HSiF}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,11 +1,11 @@
# Molecule : Hydrogen chloride
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
####################### ####################### ######################################## ############# ####### ##################### #############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT};CT) 7.87 _ _ false
1 1 \Sigma^+ 1 1 \Pi (\mathrm{CT}) 7.87 _ _ false

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@ -1,7 +1,7 @@
# Molecule : Hydrogen sulfide
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Imidazole
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Isobutene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Maleimide
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Methanimine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Methylenecyclopropene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Naphthalene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Nitrosomethane
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Nitroxyl
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Octatetraene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Propynal
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Pyrazine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Pyridazine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Pyridine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Pyrimidine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Pyrrole
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : \ce{SiCl2}
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : Silylidene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#4,1

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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C1
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C3
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Streptocyanine-C5
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3/cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Tetrazine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Thioacetone
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Thioacrolein
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#5,0

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@ -1,7 +1,7 @@
# Molecule : Thioformaldehyde
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Thiophene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Thiopropynal
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Triazine
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Water
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Acetylene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Cyanoacetylene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Cyanogen
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#3,2

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@ -1,7 +1,7 @@
# Molecule : Diazomethane
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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@ -1,7 +1,7 @@
# Molecule : Formaldehyde
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

View File

@ -1,7 +1,7 @@
# Molecule : Ketene
# Comment :
# code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ
# method : SOS-ADC(2) [QC],aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# set : QUEST#1,2

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