10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-11-04 13:13:55 +01:00
QUESTDB_website/static/data/abs/thioformaldehyde_CCSDT_aug-cc-pVTZ.dat

17 lines
1.4 KiB
Plaintext
Raw Normal View History

2019-12-17 14:39:51 +01:00
# Molecule : Thioformaldehyde
# Comment :
2019-12-18 19:32:28 +01:00
# code : MRCC
2019-12-17 14:39:51 +01:00
# method : CCSDT,aug-cc-pVTZ
2019-12-18 19:28:00 +01:00
# geom : CC3,aug-cc-pVTZ
2019-12-18 17:29:04 +01:00
# DOI : 10.1021/acs.jctc.8b00406
2019-12-17 14:39:51 +01:00
# 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
2020-01-14 14:09:51 +01:00
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.47 _ _ false
2019-12-17 14:39:51 +01:00
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