2019-12-17 15:25:31 +01:00
|
|
|
# Molecule : Cyclopropene
|
|
|
|
|
# Comment :
|
2019-12-18 19:32:28 +01:00
|
|
|
# code : Dalton
|
2019-12-17 15:25:31 +01:00
|
|
|
# method : CC3,aug-cc-pVTZ
|
2019-12-18 19:28:00 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2019-12-18 17:29:04 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2019-12-17 15:25:31 +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
|
2020-02-02 18:45:19 +01:00
|
|
|
1 1 A_1 1 3 B_1 (\sigma \rightarrow \pi^\star) 6.40 _ _ false
|
