mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
|
# Molecule : Thioformaldehyde
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : TBE-corr
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
||
|
|
|
||
|
|
# 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 {\mathrm{V};n \rightarrow \pi^\star} 2.2 89.3 _ false
|
||
|
|
1 1 A_1 1 1 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 92.3 0.012 false
|
||
|
|
1 1 A_1 1 1 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 90.8 0.178 false
|
||
|
|
1 1 A_1 1 3 A_2 {\mathrm{V};n \rightarrow \pi^\star} 2.2 97.7 _ false
|
||
|
|
1 1 A_1 1 3 A_1 {\mathrm{V};\pi \rightarrow \pi^\star} 2.2 98.9 _ false
|
||
|
|
1 1 A_1 1 3 B_2 {\mathrm{R};n \rightarrow 4s} 2.2 97.6 _ false
|