mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 06:14:38 +01:00
18 lines
1.5 KiB
Plaintext
18 lines
1.5 KiB
Plaintext
# Molecule : Butadiene
|
|
# Comment :
|
|
# code :
|
|
# method : experimental,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 B_u (\pi \rightarrow \pi^\star) 5.92 _ _ false
|
|
1 1 A_g 1 1 B_g (\pi \rightarrow 3s) 6.21 _ _ false
|
|
1 1 A_g 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
|
|
1 1 A_g 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
|
|
1 1 A_g 2 1 B_u (\pi \rightarrow 3p) 7.07 _ _ false
|
|
1 1 A_g 1 3 B_u (\pi \rightarrow \pi^\star) 3.22 _ _ false
|
|
1 1 A_g 1 3 A_g (\pi \rightarrow \pi^\star) 4.91 _ _ false
|