mirror of
https://github.com/LCPQ/QUESTDB_website.git
synced 2024-11-04 05:03:53 +01:00
14 lines
1005 B
Plaintext
14 lines
1005 B
Plaintext
# Molecule : Nitroxyl
|
|
# Comment :
|
|
# code :
|
|
# method : CCCSDT-3,aug-cc-pVTZ
|
|
# geom : CC3,aug-cc-pVTZ
|
|
# 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^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.75 _ _ false
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V};double) 5.51 _ _ false
|
|
1 1 A^\prime 3 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.29 _ _ false
|