2020-02-05 17:54:32 +01:00
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# Molecule : Pyrazine
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# Comment :
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2020-02-10 16:01:33 +01:00
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# code : CFOUR
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2020-02-05 17:54:32 +01:00
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# method : CC3,aug-cc-pVTZ
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2020-02-10 16:01:33 +01:00
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# geom : CC3,aug-cc-pVTZ
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2020-02-07 10:08:36 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-05 17:54:32 +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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.14 _ _ false
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1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
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1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 _ _ false
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1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.66 _ _ false
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1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.73 _ _ false
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1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.86 _ _ false
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1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.20 _ _ false
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1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.25 _ _ false
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1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.45 _ _ false
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1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.94 _ _ false
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1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 _ _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.39 _ _ false
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1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.40 _ _ false
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1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 _ _ false
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1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.29 _ _ false
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