mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 21:54:01 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Triazine
|
|
# 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_1'' (n \rightarrow \pi^\star) 4.74 _ _ false
|
|
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.78 _ _ false
|
|
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.81 _ _ false
|
|
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.78 _ _ false
|
|
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.31 _ _ false
|
|
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.21 _ _ false
|
|
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.80 _ _ false
|
|
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.35 _ _ false
|
|
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.52 _ _ false
|
|
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.76 _ _ false
|
|
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 4.85 _ _ false
|
|
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.68 _ _ false
|