mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 21:24:00 +01:00
24 lines
2.4 KiB
Plaintext
24 lines
2.4 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code : ORCA
|
|
# method : STEOM-CCSD,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) 4.10 _ _ 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) 4.83 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.71 _ _ false
|
|
1 1 A_g 2 1 A_g (\mathrm{R};n \rightarrow 3s) 6.86 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.33 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (\mathrm{R};n \rightarrow 3p) 7.49 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 3.48 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.93 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.32 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.97 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.89 _ _ false
|
|
1 1 A_g 2 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.21 _ _ false
|