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QUESTDB_website/static/data/abs/imidazole_TBE_CBS.dat

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# Molecule : Imidazole
# Comment :
# code :
# method : TBE,CBS
# geom : CC3,aug-cc-pVTZ
# DOI : 10.1021/acs.jctc.9b01216
# 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^\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