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17 lines
745 B
Plaintext
17 lines
745 B
Plaintext
# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code : MRCC
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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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