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Add formaldehyde

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This commit is contained in:
Mickaël Véril 2019-12-17 14:29:21 +01:00
parent 289853ddfb
commit ed13c31f36
15 changed files with 258 additions and 0 deletions
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static/data/abs/formaldehyde_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# 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 (n \rightarrow \pi^\star) 4.0 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.05 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.02 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.31 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.91 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.84 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

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static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# 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 (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.18 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.18 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.64 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.48 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.03 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.92 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

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static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVDZ
# 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 (n \rightarrow \pi^\star) 4.0 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.68 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.3 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.54 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.86 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

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static/data/abs/formaldehyde_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# 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 (n \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.04 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.0 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.63 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.59 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.57 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.9 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.82 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.47 _ _ false

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static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CCSDT,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 (n \rightarrow \pi^\star) 3.95 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.16 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.07 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.16 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.61 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.17 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.49 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.56 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.05 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.02 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.9 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.06 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.4 _ _ false

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static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# 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 (n \rightarrow \pi^\star) 3.99 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.04 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.65 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.29 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.53 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.1 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.95 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.87 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.01 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.48 _ _ false

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static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : exFCI,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 (n \rightarrow \pi^\star) 3.98 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.23 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.67 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.22 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.43 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.94 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.1 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

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static/data/abs/formaldehyde_exp.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : Exp.$^a$,Litt.
# 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 (n \rightarrow \pi^\star) 4.07 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.11 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 7.97 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.14 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.37 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.5 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.86 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 6.83 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.79 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 7.96 _ _ false

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static/data/fluo/formaldehyde_CC3_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.87 _ _ false

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static/data/fluo/formaldehyde_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# 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_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false

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static/data/fluo/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CCSDTQ,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false

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static/data/fluo/formaldehyde_CCSDT_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CCSDT,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.84 _ _ false

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static/data/fluo/formaldehyde_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CCSDT,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.82 _ _ false

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static/data/fluo/formaldehyde_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : exFCI,aug-cc-pVDZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.86 _ _ false

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static/data/fluo/formaldehyde_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : exFCI,aug-cc-pVTZ
# geom :
# DOI :
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 2.8 _ _ false