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17 lines
743 B
Plaintext
17 lines
743 B
Plaintext
# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene 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 B_{3u} 7.11
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1 1 A_1 1 1 B_{1u} 7.6
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1 1 A_1 1 1 B_{1g} 7.8
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1 1 A_1 1 3 B_{1u} 4.36
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1 1 A_1 1 3 B_{3u} 6.98
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1 1 A_1 1 3 B_{1g} 7.79
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