mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Butadiene
|
|
# Comment :
|
|
# code :
|
|
# method : CC3,aug-cc-pVTZ
|
|
# geom :
|
|
# DOI :
|
|
|
|
# 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_1 1 1 B_u (\pi \rightarrow \pi^\star) 6.22 _ _ false
|
|
1 1 A_1 1 1 B_g (\pi \rightarrow 3s) 6.33 _ _ false
|
|
1 1 A_1 1 1 A_g (\pi \rightarrow \pi^\star) 6.67 _ _ false
|
|
1 1 A_1 1 1 A_u (\pi \rightarrow 3p) 6.64 _ _ false
|
|
1 1 A_1 2 1 A_u (\pi \rightarrow 3p) 6.80 _ _ false
|
|
1 1 A_1 1 1 B_u (\pi \rightarrow 3p) 7.68 _ _ false
|
|
1 1 A_1 1 3 B_u (\pi \rightarrow \pi^\star) 3.36 _ _ false
|
|
1 1 A_1 1 3 A_g (\pi \rightarrow \pi^\star) 5.20 _ _ false
|
|
1 1 A_1 1 3 B_g (\pi \rightarrow 3s) 6.28 _ _ false
|