2020-02-05 20:01:38 +01:00
|
|
|
# Molecule : Pyridine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-03-20 10:32:24 +01:00
|
|
|
# method : experimental,CBS
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-09-20 17:53:58 +02:00
|
|
|
# set : QUEST#3,0
|
2020-02-05 20:01:38 +01:00
|
|
|
|
2020-10-08 18:36:03 +02:00
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscillator strength unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ##################### #############
|
2020-02-05 20:01:38 +01:00
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:35:01 +01:00
|
|
|
1 1 A_1 1 1 B_1 (n \rightarrow \pi^\star) 5.24 _ _ false
|
|
|
|
|
1 1 A_1 1 1 B_2 (\pi \rightarrow \pi^\star) 4.99 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2 (n \rightarrow \pi^\star) 5.43 _ _ false
|
|
|
|
|
1 1 A_1 2 1 A_1 (\pi \rightarrow \pi^\star) 6.38 _ _ false
|
|
|
|
|
1 1 A_1 3 1 A_1 (n \rightarrow 3s) 6.28 _ _ false
|
|
|
|
|
1 1 A_1 2 1 B_2 (\pi \rightarrow \pi^\star) 7.22 _ _ false
|
|
|
|
|
1 1 A_1 4 1 A_1 (\pi \rightarrow \pi^\star) 7.22 _ _ false
|
