mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code :
|
|
# method : CCSDT,aug-cc-pVDZ
|
|
# geom :
|
|
# 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_1 1 1 A_1 (\pi \rightarrow \pi^\star) 5.68 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 6.06 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3s) 6.06 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3p) 6.17 _ _ false
|
|
1 1 A_1 1 1 A_2 (\pi \rightarrow 3p) 6.31 _ _ false
|
|
1 1 A_1 1 1 B_1 (\pi \rightarrow 3s) 6.41 _ _ false
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow 3p) 7.44 _ _ false
|
|
1 1 A_1 1 3 B_2 (\pi \rightarrow \pi^\star) 3.94 _ _ false
|
|
1 1 A_1 1 3 A_1 (\pi \rightarrow \pi^\star) 4.81 _ _ false
|
|
1 1 A_1 1 3 B_1 (\pi \rightarrow 3p) 5.99 _ _ false
|
|
1 1 A_1 1 3 A_2 (\pi \rightarrow 3s) 6.00 _ _ false
|