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Rename and and fix comment
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# Molecule : Water
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# Molecule : Water
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# Comment : 0-0 energies of the water molecule
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# Comment : Fluorescence energies of the water molecule
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# code : Molpro
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# code : Molpro
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# method : CCSD,aug-cc-pVQZ
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# method : CCSD,aug-cc-pVQZ
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# geom : CC2,cc-pVDZ
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# geom : CC2,cc-pVDZ
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# Molecule : Water
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# Molecule : Water
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# Comment : 0-0 energies of the water molecule
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# Comment : Delta ZPE energies of the water molecule
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# code : Gaussian16
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# code : Gaussian16
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# GS : CC3,aug-cc-pVTZ
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# GS : CC3,aug-cc-pVTZ
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# ES : CC2,cc-pVDZ
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# ES : CC2,cc-pVDZ
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