2020-01-13 11:41:28 +01:00
|
|
|
# Molecule : Nitrosomethane
|
|
|
|
|
# Comment :
|
2020-01-15 17:13:04 +01:00
|
|
|
# code : MRCC
|
2020-01-13 11:41:28 +01:00
|
|
|
# method : ADC(3),aug-cc-pVTZ
|
2020-01-13 11:44:20 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-01-13 12:10:37 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.8b00406,true
|
2020-01-13 11:41:28 +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
|
|
|
|
|
1 1 A_1 1 1 A'' (\mathrm{V};n \rightarrow \pi^\star) 1.72 _ _ false
|
2020-01-17 10:12:28 +01:00
|
|
|
1 1 A_1 1 1 A' (\mathrm{V};n,n \rightarrow \pi^\star,\pi^\star)3.00 _ _ true
|
2020-01-18 17:50:44 +01:00
|
|
|
1 1 A_1 2 1 A' (\mathrm{R};n \rightarrow 3s/3p) 6.48 _ _ false
|
2020-01-13 11:41:28 +01:00
|
|
|
1 1 A_1 1 3 A'' (\mathrm{V};n \rightarrow \pi^\star) 0.84 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A' (\mathrm{V};\pi \rightarrow \pi^\star) 5.04 _ _ false
|
