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QUESTDB_website/static/data/abs/cyclopropenone_NEVPT2_aug-cc-pVTZ.dat
2020-08-06 18:42:59 +02:00

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# Molecule : Cyclopropenone
# Comment :
# code : MOLPRO
# method : NEVPT2,aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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 B_1 (n \rightarrow \pi^\star) 4.04 _ _ false
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.85 _ _ false
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 6.51 _ _ false
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 6.82 _ _ false
1 1 A_1 3 1 B_2 (n \rightarrow 3p) 7.07 _ _ false
1 1 A_1 2 1 A_1 (n \rightarrow 3p) 7.28 _ _ false
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 8.19 _ _ false
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.51 _ _ false
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 5.10 _ _ false
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 5.60 _ _ false
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 7.16 _ _ false