mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 05:33:55 +01:00
15 lines
1.1 KiB
Plaintext
15 lines
1.1 KiB
Plaintext
# Molecule : Hydrogen sulfide
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDTQ,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 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{R};n \rightarrow 4p) 6.46 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};n \rightarrow 4s) 6.05 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};n \rightarrow 4p) 6.00 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};n \rightarrow 4s) 5.66 _ _ false
|