mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code :
|
|
# method : SCS-CC2,aug-cc-pVTZ
|
|
# geom :
|
|
# set : QUEST#3,2
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength 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) 5.73 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.09 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.19 _ _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.35 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.38 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.57 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R};\pi \rightarrow 3p) 7.35 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ true
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.08 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R};\pi \rightarrow 3p) 6.22 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R};\pi \rightarrow 3p) 6.16 _ _ false
|