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14 lines
638 B
Plaintext
14 lines
638 B
Plaintext
# Molecule : Ammonia
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# Comment : Absorption energies of the ammonia 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 A_2 6.38
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1 1 A_1 1 1 E 7.90
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1 1 A_1 1 2 A_1 8.14
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1 1 A_1 3 1 A_2 6.02 |