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QUESTDB_website/static/data/abs/formamide_CC2_aug-cc-pVTZ.dat

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# Molecule : Formamide
# Comment :
# code : MRCC
# method : CC2,aug-cc-pVTZ
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.69 _ _ false
1 1 A^\prime 2 1 A^\prime (\mathrm{R};n \rightarrow 3s) 6.31 _ _ true
1 1 A^\prime 3 1 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 7.55 _ _ true
1 1 A^\prime 4 1 A^\prime (\mathrm{R};n \rightarrow 3p) 6.89 _ _ true
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.99 _ _ false