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Add ethylene data

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Mickaël Véril 2019-11-13 20:04:35 +01:00
parent f4a30fb5c6
commit 98f751b430
6 changed files with 93 additions and 0 deletions
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static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment : Absorption energies of the ethylene 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 B_{3u} 7.35
1 1 A_1 1 1 B_{1u} 7.91
1 1 A_1 1 1 B_{1g} 8.03
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.24
1 1 A_1 1 3 B_{1g} 7.98

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static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code :
# 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 B_{3u} 7.3
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 7.99
1 1 A_1 1 3 B_{1u} 4.54
1 1 A_1 1 3 B_{3u} 7.18
1 1 A_1 1 3 B_{1g} 7.94

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static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code :
# 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 B_{3u} 7.37
1 1 A_1 1 1 B_{1u} 7.92
1 1 A_1 1 1 B_{1g} 8.04
1 1 A_1 1 3 B_{1u} 4.53
1 1 A_1 1 3 B_{3u} 7.25
1 1 A_1 1 3 B_{1g} 7.99

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static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat Normal file
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# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code :
# 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 B_{3u} 7.31
1 1 A_1 1 1 B_{1u} 7.93
1 1 A_1 1 1 B_{1g} 8.0
1 1 A_1 1 3 B_{1u} 4.55
1 1 A_1 1 3 B_{3u} 7.16
1 1 A_1 1 3 B_{1g} 7.93

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static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat Normal file
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# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
# code :
# 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 B_{3u} 7.4
1 1 A_1 1 1 B_{1g} 8.07
1 1 A_1 1 3 B_{1u} 4.54

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static/data/abs/ethylene_exp..dat Normal file
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# Molecule : Ethylene
# Comment : Absorption energies of the ethylene 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 B_{3u} 7.11
1 1 A_1 1 1 B_{1u} 7.6
1 1 A_1 1 1 B_{1g} 7.8
1 1 A_1 1 3 B_{1u} 4.36
1 1 A_1 1 3 B_{3u} 6.98
1 1 A_1 1 3 B_{1g} 7.79