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17 lines
752 B
Plaintext
17 lines
752 B
Plaintext
# Molecule : Water
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# Comment : Absorption energies of the water molecule from experimental datas
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# code : experimental
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# method : experimental
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# geom : experimental
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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_abs
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1 1 A_1 1 1 B_1 7.41
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1 1 A_1 1 1 A_2 9.20
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1 1 A_1 1 2 A_1 9.67
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1 1 A_1 1 3 B_1 7.20
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1 1 A_1 3 1 A_2 8.90
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1 1 A_1 3 1 A_1 9.46
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