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16 lines
747 B
Plaintext
16 lines
747 B
Plaintext
# Molecule : Ethylene
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# Comment : Absorption energies of the ethylene molecule
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# code : MRCC
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# method : CCSDT,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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# Number Spin Symm Number Spin Symm E_abs
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1 1 A_1 1 1 B_{3u} 7.37
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1 1 A_1 1 1 B_{1u} 7.92
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1 1 A_1 1 1 B_{1g} 8.04
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1 1 A_1 1 3 B_{1u} 4.53
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1 1 A_1 1 3 B_{3u} 7.25
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1 1 A_1 1 3 B_{1g} 7.99 |