mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 13:53:48 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Glyoxal
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,CBS
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
|
|
|
# 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_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.88 91.0 0.000 false
|
|
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.25 88.3 _ false
|
|
1 1 A_g 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star,\pi^\star) 5.60 0.5 _ true
|
|
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.58 83.9 _ false
|
|
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.78 91.7 0.095 false
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.50 97.6 _ false
|
|
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.91 97.4 _ false
|
|
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.17 98.5 _ false
|
|
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.31 98.8 _ false
|