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QUESTDB_website/static/data/abs/formaldehyde_CC3_aug-cc-pVTZ.dat

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# Molecule : Formaldehyde
# Comment : Absorption energies of the formaldehyde molecule
# code : Dalton
# method : CC3,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 3.97
1 1 A_1 1 1 B_2 7.18
1 1 A_1 2 1 B_2 8.07
1 1 A_1 2 1 A_1 8.18
1 1 A_1 2 1 A_2 8.64
1 1 A_1 1 1 B_1 9.19
1 1 A_1 3 1 A_1 9.48
1 1 A_1 1 3 A_2 3.57
1 1 A_1 1 3 A_1 6.05
1 1 A_1 1 3 B_2 7.03
1 1 A_1 2 3 B_2 7.92
1 1 A_1 2 3 A_1 8.08
1 1 A_1 1 3 B_1 8.41