mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-09 07:33:52 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
|
# Molecule : Thioformaldehyde
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CCSDT,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) 2.21 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (n \rightarrow 4s) 5.89 _ _ false
|
||
|
|
1 1 A_1 1 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (n \rightarrow \pi^\star) 1.93 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 3.38 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (n \rightarrow 4s) 5.71 _ _ false
|