mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Acrolein
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,aug-cc-pVDZ
|
|
# 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 A'' (n \rightarrow \pi^\star) 3.74 _ _ false
|
|
1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.70 _ _ false
|
|
1 1 A_1 2 1 A'' (n \rightarrow \pi^\star) 6.72 _ _ false
|
|
1 1 A_1 1 1 A' (n \rightarrow 3s) 7.00 _ _ false
|
|
1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 3.45 _ _ false
|
|
1 1 A_1 1 3 A' (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
|
1 1 A_1 2 3 A' (\pi \rightarrow \pi^\star) 6.21 _ _ false
|