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Add ethylene data
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static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
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static/data/abs/ethylene_CC3_aug-cc-pVTZ.dat
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# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.35
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1 1 A_1 1 1 B_{1u} 7.91
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1 1 A_1 1 1 B_{1g} 8.03
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1 1 A_1 1 3 B_{1u} 4.53
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1 1 A_1 1 3 B_{3u} 7.24
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1 1 A_1 1 3 B_{1g} 7.98
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static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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static/data/abs/ethylene_CCSDTQ_aug-cc-pVDZ.dat
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# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code :
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# method : CCSDTQ,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.3
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1 1 A_1 1 1 B_{1u} 7.93
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1 1 A_1 1 1 B_{1g} 7.99
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1 1 A_1 1 3 B_{1u} 4.54
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1 1 A_1 1 3 B_{3u} 7.18
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1 1 A_1 1 3 B_{1g} 7.94
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static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
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static/data/abs/ethylene_CCSDT_aug-cc-pVTZ.dat
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# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code :
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# method : CCSDT,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.37
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1 1 A_1 1 1 B_{1u} 7.92
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1 1 A_1 1 1 B_{1g} 8.04
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1 1 A_1 1 3 B_{1u} 4.53
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1 1 A_1 1 3 B_{3u} 7.25
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1 1 A_1 1 3 B_{1g} 7.99
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static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
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static/data/abs/ethylene_exFCI_aug-cc-pVDZ.dat
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# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code :
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# method : exFCI,aug-cc-pVDZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.31
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1 1 A_1 1 1 B_{1u} 7.93
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1 1 A_1 1 1 B_{1g} 8.0
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1 1 A_1 1 3 B_{1u} 4.55
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1 1 A_1 1 3 B_{3u} 7.16
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1 1 A_1 1 3 B_{1g} 7.93
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static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
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static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat
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# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code :
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# method : exFCI,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.4
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1 1 A_1 1 1 B_{1g} 8.07
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1 1 A_1 1 3 B_{1u} 4.54
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static/data/abs/ethylene_exp..dat
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static/data/abs/ethylene_exp..dat
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# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code : experimental
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# method : experimental
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# geom : experimental
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# DOI : 10.1021/acs.jctc.8b00406
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# Initial state Final state Energies (eV)
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####################### ####################### ###############
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# Spin Number Symm Spin Number Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.11
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1 1 A_1 1 1 B_{1u} 7.6
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1 1 A_1 1 1 B_{1g} 7.8
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1 1 A_1 1 3 B_{1u} 4.36
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1 1 A_1 1 3 B_{3u} 6.98
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1 1 A_1 1 3 B_{1g} 7.79
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