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Add Formaldehyde CC3 supporting

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This commit is contained in:
Mickaël Véril 2020-01-07 15:13:46 +01:00
parent ea27a61da6
commit 81ad786acd
16 changed files with 272 additions and 0 deletions
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static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(FC),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) 4.00 _ _ 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(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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) 7.23 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.60 _ _ 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) 9.46 _ _ 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) 7.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

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static/data/abs/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(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 (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_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(FC),d-aug-cc-pVQZ
# 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) 7.22 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.05 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.44 _ _ 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) 9.30 _ _ 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) 6.07 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.91 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false

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static/data/abs/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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) 3.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.10 _ _ 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) 8.54 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ 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) 3.57 _ _ 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) 7.11 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.95 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.13 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

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static/data/abs/formaldehyde_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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) 3.96 _ _ 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) 8.11 _ _ 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) 8.61 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.46 _ _ 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) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.12 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

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static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# 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) 3.96 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.25 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 8.08 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.22 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.47 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ 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) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.11 _ _ 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) 8.13 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

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static/data/abs/formaldehyde_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# 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) 3.96 _ _ 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) 8.06 _ _ false
1 1 A_1 1 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow 3p) 8.45 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.18 _ _ false
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 9.31 _ _ 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) 6.06 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.09 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3p) 7.96 _ _ false
1 1 A_1 1 3 A_1 (n \rightarrow 3p) 8.11 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.41 _ _ false

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static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(FC),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(FC)_aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(FC),aug-cc-pVQZ
# 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) 2.85 _ _ false

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static/data/fluo/formaldehyde_CC3(FC)_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(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_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_CC3(FC)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(FC),d-aug-cc-pVQZ
# 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) 2.85 _ _ false

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static/data/fluo/formaldehyde_CC3(Full)_aug-cc-pV5Z.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),aug-cc-pV5Z
# 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_CC3(Full)_aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),aug-cc-pVQZ
# 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_CC3(Full)_d-aug-cc-pV5Z.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pV5Z
# 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_CC3(Full)_d-aug-cc-pVQZ.dat Normal file
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# Molecule : Formaldehyde
# Comment :
# code :
# method : CC3(Full),d-aug-cc-pVQZ
# 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