mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-27 06:43:47 +01:00
20 lines
1.8 KiB
Plaintext
20 lines
1.8 KiB
Plaintext
# Molecule : Pyridine
|
|
# Comment :
|
|
# code :
|
|
# method : CCSD(T)(a)*,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) 5.04 _ _ false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.23 _ _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.46 _ _ false
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 6.73 _ _ false
|
|
1 1 A_1 3 1 A_1 (\mathrm{R};n \rightarrow 3s) 6.77 _ _ false
|
|
1 1 A_1 2 1 A_2 (\mathrm{R};\pi \rightarrow 3s) 6.83 _ _ false
|
|
1 1 A_1 2 1 B_1 (\mathrm{R};\pi \rightarrow 3p) 7.40 _ _ false
|
|
1 1 A_1 4 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 7.46 _ _ false
|
|
1 1 A_1 2 1 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 7.43 _ _ true
|