2020-03-05 14:53:51 +01:00
|
|
|
# Molecule : Triazine
|
|
|
|
|
# Comment :
|
|
|
|
|
# code :
|
|
|
|
|
# method : CC2,aug-cc-pVTZ
|
2020-03-07 10:59:43 +01:00
|
|
|
# geom : CC3,aug-CC-pVTZ
|
|
|
|
|
# DOI : 10.1021/acs.jctc.9b01216,true
|
2020-03-05 14:53:51 +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_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.64 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
|
|
|
|
|
1 1 A_1 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.89 _ _ false
|
|
|
|
|
1 1 A_1 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.32 _ _ false
|
|
|
|
|
1 1 A_1 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 6.87 _ _ false
|
|
|
|
|
1 1 A_1 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.71 _ _ false
|
|
|
|
|
1 1 A_1 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.63 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.32 _ _ false
|
|
|
|
|
1 1 A_1 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.46 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.65 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.12 _ _ false
|
|
|
|
|
1 1 A_1 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.88 _ _ false
|
|
|
|
|
1 1 A_1 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.76 _ _ false
|
