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Add formaldehyde absorption data

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Mickaël Véril 2019-11-17 16:25:02 +01:00
parent c69cac1b61
commit ff5aa637e2
6 changed files with 135 additions and 0 deletions
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static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde 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)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.97
1 1 A_1 1 1 B_2 7.18
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.18
1 1 A_1 2 1 A_2 8.64
1 1 A_1 1 1 B_1 9.19
1 1 A_1 3 1 A_1 9.48
1 1 A_1 1 3 A_2 3.57
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.03
1 1 A_1 2 3 B_2 7.92
1 1 A_1 2 3 A_1 8.08
1 1 A_1 1 3 B_1 8.41

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static/data/abs/formaldehyde_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde 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)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 4.0
1 1 A_1 1 1 B_2 7.09
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.68
1 1 A_1 1 1 B_1 9.3
1 1 A_1 3 1 A_1 9.54
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.09
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.86
1 1 A_1 2 3 A_1 8.0
1 1 A_1 1 3 B_1 8.48

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static/data/abs/formaldehyde_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde 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)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.95
1 1 A_1 1 1 B_2 7.16
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.16
1 1 A_1 2 1 A_2 8.61
1 1 A_1 1 1 B_1 9.17
1 1 A_1 3 1 A_1 9.49
1 1 A_1 1 3 A_2 3.56
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.02
1 1 A_1 2 3 B_2 7.9
1 1 A_1 2 3 A_1 8.06
1 1 A_1 1 3 B_1 8.4

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static/data/abs/formaldehyde_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde 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)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.99
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 8.04
1 1 A_1 2 1 A_1 8.12
1 1 A_1 2 1 A_2 8.65
1 1 A_1 1 1 B_1 9.29
1 1 A_1 3 1 A_1 9.53
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.1
1 1 A_1 1 3 B_2 6.95
1 1 A_1 2 3 B_2 7.87
1 1 A_1 2 3 A_1 8.01
1 1 A_1 1 3 B_1 8.48

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static/data/abs/formaldehyde_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde 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)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 3.98
1 1 A_1 1 1 B_2 7.23
1 1 A_1 2 1 B_2 8.13
1 1 A_1 2 1 A_1 8.23
1 1 A_1 2 1 A_2 8.67
1 1 A_1 1 1 B_1 9.22
1 1 A_1 3 1 A_1 9.43
1 1 A_1 1 3 A_2 3.58
1 1 A_1 1 3 A_1 6.06
1 1 A_1 1 3 B_2 7.06
1 1 A_1 2 3 B_2 7.94
1 1 A_1 2 3 A_1 8.1
1 1 A_1 1 3 B_1 8.42

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static/data/abs/formaldehyde_exp..dat Normal file
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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : experimental
# method : experimental
# geom : experimental
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Spin Number Symm Spin Number Symm E_abs
1 1 A_1 1 1 A_2 4.07
1 1 A_1 1 1 B_2 7.11
1 1 A_1 2 1 B_2 7.97
1 1 A_1 2 1 A_1 8.14
1 1 A_1 2 1 A_2 8.37
1 1 A_1 1 3 A_2 3.5
1 1 A_1 1 3 A_1 5.86
1 1 A_1 1 3 B_2 6.83
1 1 A_1 2 3 B_2 7.79
1 1 A_1 2 3 A_1 7.96