2019-11-17 16:25:02 +01:00
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# Molecule : Formaldehyde
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# Comment : Absorption energies of the formaldehyde molecule
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# code : Dalton
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# method : CC3,aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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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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2019-11-17 17:43:01 +01:00
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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 A_2 3.97
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1 1 A_1 1 1 B_2 7.18
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1 1 A_1 2 1 B_2 8.07
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1 1 A_1 2 1 A_1 8.18
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1 1 A_1 2 1 A_2 8.64
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1 1 A_1 1 1 B_1 9.19
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1 1 A_1 3 1 A_1 9.48
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1 1 A_1 1 3 A_2 3.57
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1 1 A_1 1 3 A_1 6.05
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1 1 A_1 1 3 B_2 7.03
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1 1 A_1 2 3 B_2 7.92
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1 1 A_1 2 3 A_1 8.08
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1 1 A_1 1 3 B_1 8.41
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