mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 02:16:11 +02:00
13 lines
870 B
Plaintext
13 lines
870 B
Plaintext
# Molecule : Acetaldehyde
|
|
# Comment :
|
|
# code : MRCC
|
|
# method : TBE,cbs
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# 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'' (\mathrm{V};n \rightarrow \pi^\star) 4.31 91.3 0.0 false
|
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 3.98 97.9 _ false
|