2020-07-23 17:27:44 +02:00
|
|
|
# Molecule : Nitroxyl
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : TBE(FC),aug-cc-pVTZ
|
|
|
|
|
# geom :
|
|
|
|
|
# DOI :
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.74 93.2 0.000 false
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A^\prime 1 1 A^\prime (\mathrm{V};double) 4.33 0.3 0.000 false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{R};\pi \rightarrow 3p) 6.27 92.4 0.038 false
|
2020-07-29 16:36:14 +02:00
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 0.88 99.2 _ false
|
2020-07-23 17:27:44 +02:00
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.61 98.5 _ false
|
