mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-07-23 11:17:42 +02:00
27 lines
2.8 KiB
Plaintext
27 lines
2.8 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : SOS-CC2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,2
|
|
|
|
# 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) 2.71 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 4.01 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 5.28 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.05 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.94 _ _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.91 _ _ false
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 6.66 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 7.35 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V};n \rightarrow \pi^\star) 2.17 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 3.81 _ _ false
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V};n \rightarrow \pi^\star) 4.52 _ _ false
|
|
1 1 A_g 1 1 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ true
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V};\pi \rightarrow \pi^\star) 4.65 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V};n \rightarrow \pi^\star) 5.47 _ _ false
|
|
1 1 A_g 2 3 A_u (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V};\pi \rightarrow \pi^\star) 5.62 _ _ false
|