2019-12-17 15:25:31 +01:00
|
|
|
# Molecule : Formamide
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-03-20 10:32:24 +01:00
|
|
|
# method : experimental,CBS
|
2020-01-10 16:16:39 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-09 14:39:46 +02:00
|
|
|
# article : 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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (n \rightarrow \pi^\star) 5.8 _ _ false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (n \rightarrow 3s) 6.35 _ _ true
|
|
|
|
|
1 1 A^\prime 3 1 A^\prime (\pi \rightarrow \pi^\star) 7.37 _ _ true
|
|
|
|
|
1 1 A^\prime 4 1 A^\prime (n \rightarrow 3p) 7.73 _ _ true
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (n \rightarrow \pi^\star) 5.2 _ _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\pi \rightarrow \pi^\star) 6 _ _ true
|
