mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 10:26:06 +02:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Acrolein
|
|
# Comment :
|
|
# code : Q-Chem
|
|
# method : ADC(2),aug-cc-pVTZ
|
|
# geom : CC3/aug-CC-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216,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'' (\mathrm{V}; n \rightarrow \pi^\star) 3.68 _ _ false
|
|
1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.74 _ _ false
|
|
1 1 A_1 2 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
|
|
1 1 A_1 1 1 A' (\mathrm{R}; n \rightarrow 3s) 6.35 _ _ false
|
|
1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 3.33 _ _ false
|
|
1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.05 _ _ false
|
|
1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 _ _ false
|
|
1 1 A_1 2 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
|