mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 06:14:38 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code : Gaussian
|
|
# method : CIS(D),aug-cc-pVTZ
|
|
# 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 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.77 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.24 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.18 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.44 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.42 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.37 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.68 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.22 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.02 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.28 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.17 _ _ false
|