mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-25 13:41:50 +02:00
30 lines
3.2 KiB
Plaintext
30 lines
3.2 KiB
Plaintext
# Molecule : Aza-naphthalene
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD,aug-cc-pVTZ
|
|
# geom : CC3/cc-pVTZ
|
|
# set : QUEST#5,0
|
|
|
|
# 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_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.41 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.45 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.85 _ _ false
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_g 2 1 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 5.89 _ _ true
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.68 _ _ false
|
|
1 1 A_g 1 1 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.88 _ _ true
|
|
1 1 A_g 2 1 A_g (\mathrm{V};\pi \rightarrow \pi^\star) 6.08 _ _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 6.37 _ _ false
|
|
1 1 A_g 3 1 A_g (\mathrm{R};n \rightarrow 3s) 6.71 _ _ false
|
|
1 1 A_g 1 3 B_{3g} (\mathrm{V};n \rightarrow \pi^\star) 3.04 _ _ true
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.70 _ _ true
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 3.59 _ _ true
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};n \rightarrow \pi^\star) 3.89 _ _ true
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.55 _ _ true
|
|
1 1 A_g 2 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 4.98 _ _ true
|
|
1 1 A_g 2 3 B_{3u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.83 _ _ true
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.01 _ _ true
|