mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-04 18:36:14 +02:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code :
|
|
# method : Th.$^l$,Litt.
|
|
# 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 A_1 (\pi \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 5.72 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 5.93 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.30 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.35 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.23 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 6.56 _ _ false
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.69 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.75 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.50 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.90 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 5.88 _ _ false
|