mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD(2),aug-cc-pVTZ
|
|
# geom :
|
|
# set : QUEST#3,2
|
|
|
|
# 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_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.58 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.40 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.50 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.23 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 7.04 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.30 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.14 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3p) 7.50 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{R};\pi \rightarrow 3p) 7.66 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.94 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.60 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.72 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.34 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.39 _ _ false
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.70 _ _ false
|