mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
28 lines
2.9 KiB
Plaintext
28 lines
2.9 KiB
Plaintext
# Molecule : Pyrazine
|
|
# Comment :
|
|
# code : CFOUR
|
|
# method : CCSDT,aug-cc-pVDZ
|
|
# 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} (n \rightarrow \pi^\star) 4.19 _ _ false
|
|
1 1 A_g 1 1 A_u (n \rightarrow \pi^\star) 4.98 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.05 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (n \rightarrow \pi^\star) 5.77 _ _ false
|
|
1 1 A_g 2 1 A_g (n \rightarrow 3s) 6.53 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (n \rightarrow \pi^\star) 6.75 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\pi \rightarrow \pi^\star) 6.93 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\pi \rightarrow 3s) 7.14 _ _ false
|
|
1 1 A_g 2 1 B_{2u} (n \rightarrow 3p) 7.13 _ _ false
|
|
1 1 A_g 2 1 B_{1u} (n \rightarrow 3p) 7.37 _ _ false
|
|
1 1 A_g 3 1 B_{1u} (\pi \rightarrow \pi^\star) 8.03 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (n \rightarrow \pi^\star) 3.60 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.36 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.45 _ _ false
|
|
1 1 A_g 1 3 A_u (n \rightarrow \pi^\star) 4.93 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
|
|
1 1 A_g 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.31 _ _ false
|