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Add thioformaldehyde data

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Mickaël Véril 2019-11-18 11:47:07 +01:00
parent b8a22cd504
commit 83a29add4c
11 changed files with 148 additions and 0 deletions
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static/data/abs/thioformaldehyde_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 2.23
1 1 A_1 1 1 B_2 5.91
1 1 A_1 2 1 A_1 6.48
1 1 A_1 1 3 A_2 1.94
1 1 A_1 1 3 A_1 3.38
1 1 A_1 1 3 B_2 5.72

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static/data/abs/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 2.26
1 1 A_1 1 1 B_2 5.82
1 1 A_1 2 1 A_1 6.51
1 1 A_1 1 3 A_2 1.96
1 1 A_1 1 3 A_1 3.44
1 1 A_1 1 3 B_2 5.65

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static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 2.21
1 1 A_1 1 1 B_2 5.89
1 1 A_1 2 1 A_1 6.47
1 1 A_1 1 3 A_2 1.93
1 1 A_1 1 3 A_1 3.38
1 1 A_1 1 3 B_2 5.71

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static/data/abs/thioformaldehyde_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 2.26
1 1 A_1 1 1 B_2 5.83
1 1 A_1 2 1 A_1 6.5
1 1 A_1 1 3 A_2 1.97
1 1 A_1 1 3 A_1 3.45
1 1 A_1 1 3 B_2 5.66

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static/data/abs/thioformaldehyde_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 2.22
1 1 A_1 1 1 B_2 5.96
1 1 A_1 2 1 A_1 6.4
1 1 A_1 1 3 A_2 1.94
1 1 A_1 1 3 A_1 3.43
1 1 A_1 1 3 B_2 5.6

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static/data/abs/thioformaldehyde_exp.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_2 5.85
1 1 A_1 2 1 A_1 6.2
1 1 A_1 1 3 A_1 3.28

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static/data/fluo/thioformaldehyde_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Fluorescence energies of the thioformaldehyde molecule
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_2 1.97

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static/data/fluo/thioformaldehyde_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Fluorescence energies of the thioformaldehyde molecule
# code : MRCC
# method : CCSDTQ,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_2 1.98

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static/data/fluo/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Fluorescence energies of the thioformaldehyde molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_2 1.98

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static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Fluorescence energies of the thioformaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVDZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_2 1.98

11
static/data/fluo/thioformaldehyde_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Thioformaldehyde
# Comment : Fluorescence energies of the thioformaldehyde molecule
# code : MRCC
# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_fluo
1 1 A_1 1 1 A_2 1.95