mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
23 lines
2.2 KiB
Plaintext
23 lines
2.2 KiB
Plaintext
# Molecule : Thiophene
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# article : 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 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.64 87.6 0.070 false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.98 91.5 0.079 false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.14 92.6 _ false
|
|
1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.14 90.1 0.010 false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.21 91.8 _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.49 92.8 0.000 false
|
|
1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.29 92.4 0.082 false
|
|
1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.31 86.5 0.314 true
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.92 98.2 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.93 96.6 _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.08 97.5 _ false
|