mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-12-25 22:03:49 +01:00
19 lines
1.7 KiB
Plaintext
19 lines
1.7 KiB
Plaintext
# Molecule : Diazirine
|
|
# Comment :
|
|
# code :
|
|
# method : TBE,aug-cc-pVTZ
|
|
# geom :
|
|
# set : QUEST#5,0
|
|
|
|
# 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) 4.09 92.5 0.002 false
|
|
1 1 A_1 1 1 B_2 (\mathrm{V};\pi \rightarrow 3p) _ 90.9 _ false
|
|
1 1 A_1 1 1 A_2 (\mathrm{R};n \rightarrow 3s) 7.44 93.5 0.000 false
|
|
1 1 A_1 2 1 A_1 (\mathrm{R};\pi \rightarrow 3p) 8.03 93.8 0.132 false
|
|
1 1 A_1 1 3 B_1 (\mathrm{V};n \rightarrow \pi^\star) 3.49 98.2 _ false
|
|
1 1 A_1 1 3 B_2 (\mathrm{V};\pi \rightarrow \pi^\star) 5.06 98.8 _ false
|
|
1 1 A_1 1 3 A_2 (\mathrm{V};n \rightarrow \pi^\star) 6.12 98.3 _ false
|
|
1 1 A_1 1 3 A_1 (\mathrm{R};\pi \rightarrow 3p) _ 98.4 _ false
|