mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Triazine
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT,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_1'' (n \rightarrow \pi^\star) 4.72 _ _ false
|
|
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.75 _ _ false
|
|
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.78 _ _ false
|
|
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.75 _ _ false
|
|
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.24 _ _ false
|
|
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.32 _ _ false
|
|
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.78 _ _ false
|
|
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 7.94 _ _ false
|