2020-02-09 14:04:10 +01:00
|
|
|
# Molecule : Imidazole
|
|
|
|
|
# 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
|
2020-05-22 12:14:45 +02:00
|
|
|
1 1 A^\prime 1 1 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.73 93.0 0.001 false
|
|
|
|
|
1 1 A^\prime 2 1 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false
|
|
|
|
|
1 1 A^\prime 2 1 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.53 93.6 0.028 false
|
|
|
|
|
1 1 A^\prime 3 1 A^\prime (\mathrm{R}; \pi \rightarrow 3p) 6.82 88.9 0.035 true
|
|
|
|
|
1 1 A^\prime 1 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.74 98.3 _ false
|
|
|
|
|
1 1 A^\prime 1 3 A^{\prime\prime} (\mathrm{R}; \pi \rightarrow 3s) 5.69 97.6 _ false
|
|
|
|
|
1 1 A^\prime 2 3 A^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.75 97.9 _ false
|
|
|
|
|
1 1 A^\prime 2 3 A^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false
|
