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20 lines
829 B
Plaintext
20 lines
829 B
Plaintext
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# Molecule : Water
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# Comment : Water experimental
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# GS_code : experimental
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# GS_method : experimental
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# GS_geom : experimental
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# ES_code : experimental
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# ES_method : experimental
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# ES_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 E_fluo E_zpe
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1 1 A_1 1 1 B_1 7.41
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1 1 A_1 1 1 A_2 9.20
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1 1 A_1 1 2 A_1 9.67
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1 1 A_1 1 3 B_1 7.20
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1 1 A_1 3 1 A_2 8.90
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1 1 A_1 3 1 A_1 9.46
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