2020-02-09 14:04:10 +01:00
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# Molecule : Pyrazine
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# Comment :
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# code :
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2020-02-10 13:11:19 +01:00
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# method : TBE,CBS
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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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2020-02-10 16:04:09 +01:00
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# DOI : 10.1021/acs.jctc.9b01216
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2020-02-09 14:04:10 +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 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.15 90.1 0.006 false
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1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.99 88.6 _ false
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1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.01 86.9 0.078 false
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1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.71 85.6 _ false
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1 1 A_1 1 1 A_{g} (\mathrm{R}; n \rightarrow 3s) 6.69 91.1 _ false
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1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.74 84.2 _ false
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1 1 A_1 1 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 6.87 92.8 0.063 false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 B_{1g} (\mathrm{R}; \pi \rightarrow 3s) 7.24 93.8 _ false
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1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.28 90.8 0.037 false
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1 1 A_1 2 1 B_{1u} (\mathrm{R}; n \rightarrow 3p) 7.47 91.4 0.128 false
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1 1 A_1 3 1 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 7.97 90.5 0.285 true
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2020-02-09 14:04:10 +01:00
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1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.59 97.3 _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.36 98.5 _ false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 1 3 B_{2u} (\mathrm{V}; (\pi \rightarrow \pi^\star) 4.39 97.6 _ false
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2020-02-09 14:04:10 +01:00
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1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.94 96.1 _ false
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1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.09 97.0 _ false
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1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.28 97.0 _ false
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