mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 13:13:55 +01:00
21 lines
1.9 KiB
Plaintext
21 lines
1.9 KiB
Plaintext
|
# Molecule : Pyridazine
|
||
|
|
# Comment :
|
||
|
|
# code :
|
||
|
|
# method : ADC(3),aug-cc-pVTZ
|
||
|
|
# geom :
|
||
|
|
# set : QUEST#3,2
|
||
|
|
|
||
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator strenght 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) 3.86 _ _ false
|
||
|
|
1 1 A_1 1 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.60 _ _ false
|
||
|
|
1 1 A_1 2 1 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 5.18 _ _ false
|
||
|
|
1 1 A_1 2 1 A_2 (\mathrm{V};n \rightarrow \pi^\star) 5.74 _ _ false
|
||
|
|
1 1 A_1 1 1 B_2 (\mathrm{R};n \rightarrow 3s) 6.67 _ _ false
|
||
|
|
1 1 A_1 2 1 B_1 (\mathrm{V};n \rightarrow \pi^\star) 6.62 _ _ false
|
||
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.12 _ _ false
|
||
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 4.22 _ _ false
|
||
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 4.07 _ _ true
|
||
|
|
1 1 A_1 1 3 A_1 (\mathrm{V};\pi \rightarrow \pi^\star) 4.46 _ _ false
|