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

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2019-11-18 11:47:07 +01:00
# Molecule : Thioformaldehyde
# Comment : Absorption energies of the thioformaldehyde molecule
# code : MRCC
# method : CCSDT,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Energies (eV)
####################### ####################### ###############
# Number Spin Symm Number Spin Symm E_abs
1 1 A_1 1 1 A_2 2.21
1 1 A_1 1 1 B_2 5.89
1 1 A_1 2 1 A_1 6.47
1 1 A_1 1 3 A_2 1.93
1 1 A_1 1 3 A_1 3.38
1 1 A_1 1 3 B_2 5.71