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Delete inexisting fluorescence and zpe for water
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#olecule : Water
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# Comment : Fluorescence 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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# Number Spin Symm Number Spin 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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# Molecule : Water
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# Comment : Delta ZPE energies of the water molecule
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# code : Gaussian16
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# method : B3LYP,6-31+G*
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# GS : CC3,aug-cc-pVTZ
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# ES : 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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# Number Spin Symm Number Spin Symm E_zpe
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1 1 A_1 1 1 B_1 0.01
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1 1 A_1 1 1 A_2 -0.02
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1 1 A_1 1 2 A_1 -0.03
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