mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
# Molecule : Cyclopropenethione
|
|
# 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_2 (n \rightarrow \pi^\star) 3.52 _ _ false
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 3.50 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.77 _ _ false
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3s) 5.35 _ _ false
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.54 _ _ false
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 3p) 5.99 _ _ false
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 3.38 _ _ false
|
|
1 1 A_1 1 3 B_1 (n \rightarrow \pi^\star) 3.40 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 4.17 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.13 _ _ false
|