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14 lines
555 B
Plaintext
14 lines
555 B
Plaintext
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# Molecule : Water
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# Comment : 0-0 energies of the water molecule
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# code : Molpro
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# method : CCSD,aug-cc-pVQZ
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# geom : CC2,cc-pVDZ
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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_fluo
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1 1 A_1 1 1 B_1 0.23
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1 1 A_1 1 1 A_2 4.23
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1 1 A_1 1 2 A_1 8.38
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