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 : Pyridine
|
|
# Comment :
|
|
# code :
|
|
# method : SCS-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_1 1 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 5.20 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.17 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.53 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.61 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.73 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.84 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.39 _ _ false
|
|
1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.62 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.45 _ _ true
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.50 _ _ false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 4.71 _ _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.95 _ _ false
|
|
1 1 A_1 2 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.22 _ _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.51 _ _ false
|
|
1 1 A_1 2 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 6.44 _ _ false
|