2020-01-07 15:50:59 +01:00
|
|
|
# Molecule : Cyclopropene
|
|
|
|
|
# Comment :
|
2020-01-12 17:34:32 +01:00
|
|
|
# code : Dalton
|
2020-03-15 17:49:22 +01:00
|
|
|
# method : CC3(FC),aug-cc-pVTZ
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-08 11:10:57 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-07 15:50:59 +01:00
|
|
|
|
|
|
|
|
# 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 (\sigma \rightarrow \pi^\star) 6.68 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.73 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.34 _ _ false
|
|
|
|
|
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false
|
