mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
|
# Molecule : Thioformaldehyde
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : CC3,aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||
|
|
|
||
|
|
# 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) 2.23 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 4s) 5.91 _ _ false
|
||
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.48 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 1.94 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 3.38 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\mathrm{R};n \rightarrow 4s) 5.72 _ _ false
|