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Add data for carbon monoxide

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Mickaël Véril 2019-11-12 20:07:36 +01:00
parent 210d727e84
commit e23b1c375c
11 changed files with 225 additions and 0 deletions
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static/data/abs/carbon_monoxide_CC3_aug-cc-pVQZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : Dalton
# method : CC3,aug-cc-pVQZ
# 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 \Pi 8.47
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.9
1 1 A_1 2 1 \Sigma^+ 11.46
1 1 A_1 2 1 \Pi 11.63
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.48
1 1 A_1 1 3 \Delta 9.31
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.44

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static/data/abs/carbon_monoxide_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide 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 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.12
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.49
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.3
1 1 A_1 1 3 \Sigma^- 9.82
1 1 A_1 2 3 \Sigma^+ 10.45

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static/data/abs/carbon_monoxide_CCSDTQP_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDTQP,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 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.92
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.75
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.41

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static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide 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 \Pi 8.56
1 1 A_1 1 1 \Sigma^- 10.06
1 1 A_1 1 1 \Delta 10.17
1 1 A_1 1 1 \Sigma^+ 10.93
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.34
1 1 A_1 2 3 \Sigma^+ 10.42

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static/data/abs/carbon_monoxide_CCSDTQ_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDTQ,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 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.93
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.44
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.48

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static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVQZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : CCSDT,aug-cc-pVQZ
# 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 \Pi 8.48
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.07
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.51
1 1 A_1 2 1 \Pi 11.69
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.49

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static/data/abs/carbon_monoxide_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide 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 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.94
1 1 A_1 1 1 \Delta 10.08
1 1 A_1 1 1 \Sigma^+ 10.99
1 1 A_1 2 1 \Sigma^+ 11.54
1 1 A_1 2 1 \Pi 11.74
1 1 A_1 1 3 \Pi 6.3
1 1 A_1 1 3 \Sigma^+ 8.42
1 1 A_1 1 3 \Delta 9.26
1 1 A_1 2 3 \Sigma^+ 10.5

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static/data/abs/carbon_monoxide_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide 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 \Pi 8.57
1 1 A_1 1 1 \Sigma^- 10.05
1 1 A_1 1 1 \Delta 10.16
1 1 A_1 1 1 \Sigma^+ 10.94
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.76
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.46
1 1 A_1 1 3 \Delta 9.33
1 1 A_1 1 3 \Sigma^- 9.83
1 1 A_1 2 3 \Sigma^+ 10.41

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static/data/abs/carbon_monoxide_exFCI_aug-cc-pVQZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide molecule
# code : MRCC
# method : exFCI,aug-cc-pVQZ
# 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 \Pi 8.5
1 1 A_1 1 1 \Sigma^- 9.99
1 1 A_1 1 1 \Delta 10.11
1 1 A_1 1 1 \Sigma^+ 10.96
1 1 A_1 2 1 \Sigma^+ 11.53
1 1 A_1 2 1 \Pi 11.7
1 1 A_1 1 3 \Pi 6.29
1 1 A_1 1 3 \Sigma^+ 8.49
1 1 A_1 1 3 \Delta 9.29
1 1 A_1 1 3 \Sigma^- 9.78

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static/data/abs/carbon_monoxide_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide 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 \Pi 8.49
1 1 A_1 1 1 \Sigma^- 9.92
1 1 A_1 1 1 \Delta 10.06
1 1 A_1 1 1 \Sigma^+ 10.95
1 1 A_1 2 1 \Sigma^+ 11.52
1 1 A_1 2 1 \Pi 11.72
1 1 A_1 1 3 \Pi 6.28
1 1 A_1 1 3 \Sigma^+ 8.45
1 1 A_1 1 3 \Delta 9.27
1 1 A_1 1 3 \Sigma^- 9.8
1 1 A_1 2 3 \Sigma^+ 10.47

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static/data/abs/carbon_monoxide_exp..dat Normal file
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# Molecule : Carbon monoxide
# Comment : Absorption energies of the carbon monoxide 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 \Pi 8.51
1 1 A_1 1 1 \Sigma^- 9.88
1 1 A_1 1 1 \Delta 10.23
1 1 A_1 1 1 \Sigma^+ 10.78
1 1 A_1 2 1 \Sigma^+ 11.4
1 1 A_1 2 1 \Pi 11.53
1 1 A_1 1 3 \Pi 6.32
1 1 A_1 1 3 \Sigma^+ 8.51
1 1 A_1 1 3 \Delta 9.36
1 1 A_1 1 3 \Sigma^- 9.88
1 1 A_1 2 3 \Sigma^+ 10.4