mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
28 lines
2.9 KiB
Plaintext
28 lines
2.9 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CC3,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_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
|
|
1 1 A_g 1 1 A_g (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false
|
|
1 1 A_g 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
|
|
1 1 A_g 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false
|