10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 05:43:46 +01:00
QUESTDB_website/static/data/fluo/ketene_ADC(2)_aug-cc-pVTZ.dat
2020-01-29 17:20:34 +01:00

12 lines
737 B
Plaintext

# Molecule : Ketene
# Comment :
# code : MRCC
# method : ADC(2),aug-cc-pVTZ
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.8b00406,true
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
####################### ####################### ######################################## ############# ####### ################### ##############
# Number Spin Symm Number Spin Symm type E_fluo %T1 f is unsafe
1 1 A_1 1 1 A^" (\mathrm{V};\pi \rightarrow \pi^\star) 1.19 _ _ false