mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-08-26 14:11:51 +02:00
26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code :
|
|
# method : CC2,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# set : QUEST#3,1
|
|
|
|
# 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) 2.38 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.53 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.02 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.31 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.64 _ _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.56 _ _ false
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.18 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.95 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.81 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.31 _ _ false
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.77 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.15 _ _ false
|
|
1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.70 _ _ false
|