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22 lines
945 B
Plaintext
22 lines
945 B
Plaintext
# Molecule : Water
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# Comment : 0-0 energies of the water molecule
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# GS_code : Dalton
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# GS_method : CC3,aug-cc-pVDZ
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# GS_geom : CC3,aug-cc-pVTZ
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# ES_code : Molpro
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# ES_method : CCSD,aug-cc-pVQZ
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# ES_geom : CC2,cc-pVDZ
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# ZPE_code : Gaussian16
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# ZPE_method : B3LYP,6-31+G*
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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 7.51 0.23 0.01
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1 1 A_1 1 1 A_2 9.29 4.23 -0.02
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1 1 A_1 1 2 A_1 9.92 8.38 -0.03
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1 1 A_1 1 3 B_1 7.13
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1 1 A_1 3 1 A_2 9.12
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1 1 A_1 3 1 A_1 9.47
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