2020-02-15 17:40:52 +01:00
|
|
|
# Molecule : Nitrosomethane
|
|
|
|
|
# Comment :
|
2020-02-27 12:43:18 +01:00
|
|
|
# code : MRCC
|
2020-02-15 17:40:52 +01:00
|
|
|
# method : TBE(FC),aug-cc-pVTZ
|
2020-02-15 17:43:30 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.8b00406
|
2020-02-15 17:40:52 +01:00
|
|
|
|
|
|
|
|
# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
|
|
|
|
|
####################### ####################### ######################################## ############# ####### ################### ##############
|
|
|
|
|
# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
|
2020-03-10 18:31:13 +01:00
|
|
|
1 1 A_1 1 1 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.96 93.0 0.000 false
|
|
|
|
|
1 1 A_1 1 1 A^\prime (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star) 4.72 2.5 0.000 true
|
|
|
|
|
1 1 A_1 2 1 A^\prime (\mathrm{R};n \rightarrow 3s/3p) 6.40 90.8 0.006 false
|
|
|
|
|
1 1 A_1 1 3 A^{\prime\prime} (\mathrm{V};n \rightarrow \pi^\star) 1.16 98.4 _ false
|
|
|
|
|
1 1 A_1 1 3 A^\prime (\mathrm{V};\pi \rightarrow \pi^\star) 5.60 98.9 _ false
|
