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Fix difluorodiazieine

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This commit is contained in:
Mickaël Véril 2020-10-06 13:11:19 +02:00
parent 286787c2df
commit 39b4f085a7
17 changed files with 7 additions and 161 deletions
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2
docs/examples/other/xls-addon.tex
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@ -196,7 +196,7 @@
124 &                               & 3 & 13 & $^3B_1$  & 3 & R & p3s  & 98.0 & & 5.35 & exFCI/AVTZ & Y & & 5.53 & 5.40 & 5.64 & 5.43 & 5.42 & & & 5.31 & 5.71 & 5.61 & 5.54 & 5.60 & 5.50 & 5.08 & 5.29 \\ 124 &                               & 3 & 13 & $^3B_1$  & 3 & R & p3s  & 98.0 & & 5.35 & exFCI/AVTZ & Y & & 5.53 & 5.40 & 5.64 & 5.43 & 5.42 & & & 5.31 & 5.71 & 5.61 & 5.54 & 5.60 & 5.50 & 5.08 & 5.29 \\
125 &                               & 3 & 13 & $^3A_1$  & 3 & R & p3p & 98.5 & & 6.82 & exFCI/AVTZ & Y & & 7.37 & 7.04 & 7.14 & & 6.85 & & & 6.80 & 7.02 & 7.01 & 7.04 & 6.91 & 7.09 & 6.36 & 6.73 \\ 125 &                               & 3 & 13 & $^3A_1$  & 3 & R & p3p & 98.5 & & 6.82 & exFCI/AVTZ & Y & & 7.37 & 7.04 & 7.14 & & 6.85 & & & 6.80 & 7.02 & 7.01 & 7.04 & 6.91 & 7.09 & 6.36 & 6.73 \\
126 &                               & 3 & 13 & $^1A^{\prime\prime}$ [F] & 1 & V & ppi & 87.4 & 0.000 & 0.71 & exFCI/AVTZ & Y & & 1.06 & 0.90 & 0.85 & 0.88 & 0.81 & 0.73 & 0.70 & 0.68 & 0.93 & 1.01 & 0.98 & 0.74 & 0.81 & 0.24 & 0.53 \\ 126 &                               & 3 & 13 & $^1A^{\prime\prime}$ [F] & 1 & V & ppi & 87.4 & 0.000 & 0.71 & exFCI/AVTZ & Y & & 1.06 & 0.90 & 0.85 & 0.88 & 0.81 & 0.73 & 0.70 & 0.68 & 0.93 & 1.01 & 0.98 & 0.74 & 0.81 & 0.24 & 0.53 \\
127 & Difluorodiazieine & 5 & 56 & $^1B_1$ & 1 & V & npi & 93.1 & 0.002 & 3.74 & CCSDT/AVTZ & Y & & 3.89 & 3.74 & 3.94 & 3.56 & 3.83 & 3.76 & 3.75 & 3.74 & 3.97 & 3.97 & 3.90 & 3.77 & 3.74 & 3.52 & 3.63 \\ 127 & Difluorodiazirine & 5 & 56 & $^1B_1$ & 1 & V & npi & 93.1 & 0.002 & 3.74 & CCSDT/AVTZ & Y & & 3.89 & 3.74 & 3.94 & 3.56 & 3.83 & 3.76 & 3.75 & 3.74 & 3.97 & 3.97 & 3.90 & 3.77 & 3.74 & 3.52 & 3.63 \\
128 & & 5 & 56 & $^1A_2$ & 1 & V & ppi & 91.4 & & 7.00 & CCSDT/AVTZ & Y & & 7.46 & 7.19 & 7.24 & & 7.10 & 7.05 & 7.02 & 7.02 & 7.29 & 7.28 & 7.25 & 7.10 & 7.19 & 6.70 & 6.95 \\ 128 & & 5 & 56 & $^1A_2$ & 1 & V & ppi & 91.4 & & 7.00 & CCSDT/AVTZ & Y & & 7.46 & 7.19 & 7.24 & & 7.10 & 7.05 & 7.02 & 7.02 & 7.29 & 7.28 & 7.25 & 7.10 & 7.19 & 6.70 & 6.95 \\
129 & & 5 & 56 & $^1B_2$ & 1 & V & ppi & 93.3 & 0.026 & 8.52 & CCSDT/AVTZ & Y & & 8.53 & 8.29 & 8.90 & & 8.69 & 8.55 & 8.55 & 8.50 & 8.95 & 8.82 & 8.65 & 8.77 & 8.42 & 8.50 & 8.46 \\ 129 & & 5 & 56 & $^1B_2$ & 1 & V & ppi & 93.3 & 0.026 & 8.52 & CCSDT/AVTZ & Y & & 8.53 & 8.29 & 8.90 & & 8.69 & 8.55 & 8.55 & 8.50 & 8.95 & 8.82 & 8.65 & 8.77 & 8.42 & 8.50 & 8.46 \\
130 & & 5 & 56 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.03 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.17 & 3.03 & 3.17 & 2.91 & 3.07 & & & 3.03 & 3.32 & 3.33 & 3.23 & 3.14 & 3.01 & 2.77 & 2.89 \\ 130 & & 5 & 56 & $^3B_1$ & 3 & V & npi & 98.2 & & 3.03 & CCSDT/AVDZ + [CC3/AVTZ - CC3/AVDZ] & Y & & 3.17 & 3.03 & 3.17 & 2.91 & 3.07 & & & 3.03 & 3.32 & 3.33 & 3.23 & 3.14 & 3.01 & 2.77 & 2.89 \\

16
static/data/abs/difluorodiazieine_ADC(2)_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : ADC(2),aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.74 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.42 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.01 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.97 _ _ false

16
static/data/abs/difluorodiazieine_ADC(2.5)_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : ADC(2.5),aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.63 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.95 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.46 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.89 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.38 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.72 _ _ false

16
static/data/abs/difluorodiazieine_ADC(3)_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : ADC(3),aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.52 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.70 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.77 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.47 _ _ false

16
static/data/abs/difluorodiazieine_CC2_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : CC2,aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.74 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.19 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.29 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.77 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false

16
static/data/abs/difluorodiazieine_CC3_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : CC3,aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.74 93.1 0.002 false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.02 91.4 _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.50 93.3 0.026 false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 98.2 _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.45 98.9 _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.81 98.4 _ false

13
static/data/abs/difluorodiazieine_CCSDR(3)_aug-cc-pVTZ.dat
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@ -1,13 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : CCSDR(3),aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.76 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.05 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.55 _ _ false

16
static/data/abs/difluorodiazieine_CCSD_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : CCSD,aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.83 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.10 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.69 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.07 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.84 _ _ false

16
static/data/abs/difluorodiazieine_CIS(D)_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : CIS(D),aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.89 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.53 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.17 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.89 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.13 _ _ false

13
static/data/abs/difluorodiazieine_STEOM-CCSD_aug-cc-pVTZ.dat
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@ -1,13 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : STEOM-CCSD,aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.56 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.59 _ _ false

16
static/data/abs/difluorodiazieine_TBE_aug-cc-pVTZ.dat
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@ -1,16 +0,0 @@
# Molecule : Difluorodiazieine
# Comment :
# code :
# method : TBE,aug-cc-pVTZ
# geom :
# set :
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.74 _ _ false
1 1 A_1 1 1 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.00 _ _ false
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 8.52 _ _ false
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.03 _ _ false
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.44 _ _ false
1 1 A_1 1 3 A_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.80 _ _ false

2
static/data/abs/difluorodiazieine_CCCSDT-3_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_CCCSDT-3_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Difluorodiazieine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : CCCSDT-3,aug-cc-pVTZ # method : CCCSDT-3,aug-cc-pVTZ

2
static/data/abs/difluorodiazieine_CCSD(2)_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_CCSD(2)_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Difluorodiazieine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : CCSD(2),aug-cc-pVTZ # method : CCSD(2),aug-cc-pVTZ

2
static/data/abs/difluorodiazieine_SCS-CC2_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_SCS-CC2_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Difluorodiazieine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : SCS-CC2,aug-cc-pVTZ # method : SCS-CC2,aug-cc-pVTZ

2
static/data/abs/difluorodiazieine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_SOS-ADC(2)_[Q-Chem]_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Difluorodiazieine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ # method : SOS-ADC(2) [Q-Chem],aug-cc-pVTZ

2
static/data/abs/difluorodiazieine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_SOS-ADC(2)_[TM]_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Difluorodiazieine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : SOS-ADC(2) [TM],aug-cc-pVTZ # method : SOS-ADC(2) [TM],aug-cc-pVTZ

2
static/data/abs/difluorodiazieine_SOS-CC2_aug-cc-pVTZ.dat → static/data/abs/difluorodiazirine_SOS-CC2_aug-cc-pVTZ.dat
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@ -1,4 +1,4 @@
# Molecule : Difluorodiazieine # Molecule : Difluorodiazirine
# Comment : # Comment :
# code : # code :
# method : SOS-CC2,aug-cc-pVTZ # method : SOS-CC2,aug-cc-pVTZ