mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Tetrazine
|
|
# Comment :
|
|
# code : Q-CHEM
|
|
# method : ADC(3),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) 2.42 _ _ false
|
|
1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.87 _ _ false
|
|
1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
|
|
1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
|
|
1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.13 _ _ false
|
|
1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false
|
|
1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.50 _ _ false
|
|
1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.59 _ _ false
|
|
1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.74 _ _ false
|
|
1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.54 _ _ false
|
|
1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.06 _ _ false
|
|
1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.06 _ _ false
|
|
1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.86 _ _ false
|
|
1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.07 _ _ false
|
|
1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.06 _ _ false
|