mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
22 lines
2.1 KiB
Plaintext
22 lines
2.1 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code : Dalton
|
|
# method : CCSDR(3),aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,0
|
|
|
|
# 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_g 1 1 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 4.21 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.04 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.09 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.84 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 6.85 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 6.90 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{R};\pi \rightarrow 3s) 7.22 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.31 _ _ false
|
|
1 1 A_g 2 1 B_{1u} (\mathrm{R};n \rightarrow 3p) 7.50 _ _ false
|
|
1 1 A_g 3 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 7.98 _ _ true
|