10
0
mirror of https://github.com/LCPQ/QUESTDB_website.git synced 2024-12-25 13:53:48 +01:00
QUESTDB_website/static/data/abs/glyoxal_CC2_aug-cc-pVTZ.dat

19 lines
1.7 KiB
Plaintext

# Molecule : Glyoxal
# Comment :
# code : Dalton
# method : CC2,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_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.91 _ _ false
1 1 A_g 1 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 4.44 _ _ false
1 1 A_g 2 1 B_g (\mathrm{V}; n \rightarrow \pi^\star) 6.51 _ _ false
1 1 A_g 1 1 B_u (\mathrm{R}; n \rightarrow 3p) 7.16 _ _ false
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 2.47 _ _ false
1 1 A_g 1 3 B_g (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 _ _ false
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 6.56 _ _ false