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QUESTDB_website/static/data/abs/ethylene_exFCI_aug-cc-pVTZ.dat

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2019-11-13 20:04:35 +01:00
# Molecule : Ethylene
# Comment : Absorption energies of the ethylene molecule
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# code : MRCC
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# method : exFCI,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
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# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 B_{3u} 7.4
1 1 A_1 1 1 B_{1g} 8.07
1 1 A_1 1 3 B_{1u} 4.54