2020-03-26 16:30:20 +01:00
|
|
|
# Molecule : Nitroxyl
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : PC-NEVPT2,6-31+G(d)
|
2020-08-28 14:14:41 +02:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-03-26 16:30:20 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b01205
|
|
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-27 14:44:57 +01:00
|
|
|
1 1 A^\prime 2 1 A^\prime (n,n \rightarrow \pi^\star,\pi^\star) 4.56 _ _ false
|
