mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
# Molecule : Triazine
|
|
# Comment :
|
|
# code :
|
|
# method : NEVPT2,aug-cc-pVTZ
|
|
# geom :
|
|
# DOI :
|
|
|
|
# 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) 4.61 _ _ false
|
|
1 1 A_1 1 1 A_2'' (n \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_1 1 1 E'' (n \rightarrow \pi^\star) 4.88 _ _ false
|
|
1 1 A_1 1 1 A_2' (\pi \rightarrow \pi^\star) 5.95 _ _ false
|
|
1 1 A_1 1 1 A_1' (\pi \rightarrow \pi^\star) 7.30 _ _ false
|
|
1 1 A_1 1 1 E' (n \rightarrow 3s) 7.45 _ _ false
|
|
1 1 A_1 2 1 E'' (n \rightarrow \pi^\star) 7.98 _ _ false
|
|
1 1 A_1 1 1 E' (\pi \rightarrow \pi^\star) 8.34 _ _ false
|
|
1 1 A_1 1 3 A_2'' (n \rightarrow \pi^\star) 4.51 _ _ false
|
|
1 1 A_1 1 3 E'' (n \rightarrow \pi^\star) 4.61 _ _ false
|
|
1 1 A_1 1 3 A_1'' (n \rightarrow \pi^\star) 4.71 _ _ false
|
|
1 1 A_1 1 3 A_1' (\pi \rightarrow \pi^\star) 5.05 _ _ false
|
|
1 1 A_1 1 3 E' (\pi \rightarrow \pi^\star) 5.73 _ _ false
|
|
1 1 A_1 1 3 A_2' (\pi \rightarrow \pi^\star) 6.36 _ _ false
|