2020-02-13 15:20:35 +01:00
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# Molecule : Imidazole
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : Gaussian
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2020-02-13 15:20:35 +01:00
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# method : CIS(D),aug-cc-pVTZ
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2020-02-14 11:23:53 +01:00
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# geom : CC3/aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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2020-02-13 15:20:35 +01:00
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# Initial state Final state Transition Energies (eV) %T1 Oscilator forces unsafe
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####################### ####################### ######################################## ############# ####### ################### ##############
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# Number Spin Symm Number Spin Symm type E_abs %T1 f is unsafe
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1 1 A_1 1 1 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.81 _ _ false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.73 _ _ false
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false
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1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 7.40 _ _ false
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.80 _ _ false
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1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.06 _ _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.47 _ _ false
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