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QUESTDB_website/static/data/abs/formamide_CCSDT_aug-cc-pVDZ.dat

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# Molecule : Formamide
# Comment :
# code : MRCC
# method : CCSDT,aug-cc-pVDZ
# 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'' (n \rightarrow \pi^\star) 5.68 _ _ false
1 1 A_1 1 1 A' (n \rightarrow 3s) 6.64 _ _ true
1 1 A_1 2 1 A' (\pi \rightarrow \pi^\star) 7.62 _ _ true
1 1 A_1 3 1 A' (n \rightarrow 3p) 7.29 _ _ true
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 5.39 _ _ false
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 5.81 _ _ false