mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 06:14:38 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Butadiene
|
|
# Comment :
|
|
# code : Gaussian
|
|
# method : CIS(D),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 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
|
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.34 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 7.35 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.65 _ _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.78 _ _ false
|
|
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.71 _ _ false
|
|
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.55 _ _ false
|
|
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.31 _ _ false
|