mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-05 13:43:56 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
|
# Molecule : Thiophene
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : ADC(2),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# DOI : 10.1021/acs.jpclett.9b03652,true
|
||
|
|
|
||
|
|
# 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 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.72 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.07 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.15 _ _ false
|
||
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.24 _ _ false
|
||
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.35 _ _ false
|
||
|
|
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.51 _ _ false
|
||
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.34 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.11 _ _ false
|
||
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.86 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.09 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.11 _ _ false
|