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21 lines
989 B
Plaintext
21 lines
989 B
Plaintext
# Molecule : Formaldehyde
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# Comment : Absorption energies of the formaldehyde molecule
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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 A_2 4.07
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1 1 A_1 1 1 B_2 7.11
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1 1 A_1 2 1 B_2 7.97
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1 1 A_1 2 1 A_1 8.14
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1 1 A_1 2 1 A_2 8.37
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1 1 A_1 1 3 A_2 3.5
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1 1 A_1 1 3 A_1 5.86
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1 1 A_1 1 3 B_2 6.83
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1 1 A_1 2 3 B_2 7.79
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1 1 A_1 2 3 A_1 7.96
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