mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-03 18:06:06 +02:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Acrolein
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,aug-cc-pVTZ
|
|
# geom :
|
|
# 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 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
|
|
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.65 _ _ false
|
|
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.75 _ _ false
|
|
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.07 _ _ false
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.46 _ _ false
|
|
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
|
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.19 _ _ false
|
|
1 1 A_1 2 3 A'' (n \rightarrow \pi^\star) 6.61 _ _ false
|