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16 lines
636 B
Plaintext
16 lines
636 B
Plaintext
# Molecule : Ketene
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# Comment :
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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 3.7
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1 1 A_1 1 1 B_1 5.86
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1 1 A_1 1 3 A_2 3.8
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1 1 A_1 1 3 A_1 5.0
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1 1 A_1 1 3 B_1 5.8
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