2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Cyanogen
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
2020-02-10 13:11:19 +01:00
|
|
|
# method : TBE,CBS
|
2020-02-10 16:01:33 +01:00
|
|
|
# geom : CC3,aug-cc-pVTZ
|
2020-02-10 16:04:09 +01:00
|
|
|
# DOI : 10.1021/acs.jctc.9b01216
|
2020-02-09 14:04:10 +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
|
2020-05-27 10:00:13 +02:00
|
|
|
1 1 \Sigma_g^+ 1 1 \Sigma_u^- (\mathrm{V}; \pi \rightarrow \pi^\star) 6.38 94.1 _ false
|
|
|
|
|
1 1 \Sigma_g^+ 1 1 \Delta_u (\mathrm{V}; \pi \rightarrow \pi^\star) 6.64 93.4 _ false
|
|
|
|
|
1 1 \Sigma_g^+ 1 3 \Sigma_u^+ (\mathrm{V}; \pi \rightarrow \pi^\star) 4.93 98.5 _ false
|
