mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,6-31+G(d)
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght unsafe
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 5.79 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.23 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.26 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.18 _ _ false
|
|
1 1 A_1 2 1 A_2 (\pi \rightarrow 3p) 6.32 _ _ false
|
|
1 1 A_1 2 1 B_1 (\pi \rightarrow 3s) 6.62 _ _ false
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow 3p) 7.45 _ _ false
|
|
1 1 A_1 3 1 A_1 (\pi \rightarrow \pi^\star) 7.50 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.95 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.90 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 6.00 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.20 _ _ false
|