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QUESTDB_website/static/data/abs/ketene_CC3_aug-cc-pVTZ.dat

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# Molecule : Ketene
# Comment :
# code : Dalton
# method : CC3,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
1 1 A_1 1 1 A_2 (\pi \rightarrow \pi^\star) 3.88 _ _ false
1 1 A_1 1 1 B_1 (n \rightarrow 3s) 5.96 _ _ false
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 7.16 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.78 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 5.61 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3s) 5.76 _ _ false
1 1 A_1 1 3 A_2 (\pi \rightarrow 3p) 7.12 _ _ false