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QUESTDB_website/static/data/abs/formaldehyde_CC3(FC)_d-aug-cc-pVQZ.dat

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# Molecule : Formaldehyde
# Comment :
# code : Dalton
# method : CC3(FC),d-aug-cc-pVQZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# 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 (n \rightarrow \pi^\star) 3.97 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 7.22 _ _ false
1 1 A_1 2 1 B_2 (n \rightarrow 3p) 8.05 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 8.20 _ _ false
1 1 A_1 2 1 A_2 (n \rightarrow 3p) 8.44 _ _ false
1 1 A_1 1 1 B_1 (\sigma \rightarrow \pi^\star) 9.19 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 9.30 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.58 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 6.07 _ _ false
1 1 A_1 1 3 B_2 (n \rightarrow 3s) 7.08 _ _ false
1 1 A_1 2 3 B_2 (n \rightarrow 3p) 7.91 _ _ false
1 1 A_1 2 3 A_1 (n \rightarrow 3p) 8.10 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow 3d) 8.42 _ _ false