mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-03 20:53:59 +01:00
26 lines
2.6 KiB
Plaintext
26 lines
2.6 KiB
Plaintext
# Molecule : Pyridine
|
|
# 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) 5.22 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.40 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.84 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.38 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.88 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.42 _ _ false
|
|
1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.56 _ _ true
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.66 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.72 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.08 _ _ false
|
|
1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.33 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.36 _ _ false
|
|
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.40 _ _ false
|