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15 lines
582 B
Plaintext
15 lines
582 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 : Gaussian16
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# GS : CC3,aug-cc-pVTZ
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# ES : CC2,cc-pVDZ
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# 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_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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