mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-26 14:23:42 +01:00
21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Pyridazine
|
|
# Comment :
|
|
# code : Gaussian
|
|
# method : CIS(D),aug-cc-pVTZ
|
|
# 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_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.84 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.51 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.62 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{R}; n \rightarrow 3s) 5.83 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.39 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 3.50 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.75 _ _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.18 _ _ false
|