mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
|
# Molecule : Butadiene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : ADC(3),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jpclett.9b03652,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) 6.02 _ _ false
|
||
|
|
1 1 A_g 1 1 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.12 _ _ false
|
||
|
|
1 1 A_g 1 1 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 5.86 _ _ false
|
||
|
|
1 1 A_g 1 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
|
||
|
|
1 1 A_g 2 1 A_u (\mathrm{R}; \pi \rightarrow 3p) 6.59 _ _ false
|
||
|
|
1 1 A_g 2 1 B_u (\mathrm{R}; \pi \rightarrow 3p) 7.46 _ _ false
|
||
|
|
1 1 A_g 1 3 B_u (\mathrm{V}; \pi \rightarrow \pi^\star) 3.09 _ _ false
|
||
|
|
1 1 A_g 1 3 A_g (\mathrm{V}; \pi \rightarrow \pi^\star) 4.94 _ _ false
|
||
|
|
1 1 A_g 1 3 B_g (\mathrm{R}; \pi \rightarrow 3s) 6.06 _ _ false
|