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QUESTDB_website/static/data/abs/formamide_CIS(D∞)_aug-cc-pVTZ.dat

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# Molecule : Formamide
# Comment :
# code :
# method : CIS(D∞),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'' (\mathrm{V};n \rightarrow \pi^\star) 5.45 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3s) 6.26 _ _ false
1 1 A_1 1 1 A' (\mathrm{V};\pi \rightarrow \pi^\star) 7.39 _ _ false
1 1 A_1 1 1 A' (\mathrm{R};n \rightarrow 3p) 6.83 _ _ false
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 5.15 _ _ false
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ false