2020-02-13 15:20:35 +01:00
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# Molecule : Pyrazine
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : ORCA
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2020-02-13 15:20:35 +01:00
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# method : STEOM-CCSD,aug-cc-pVTZ
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2020-03-05 14:53:51 +01:00
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# geom : CC3,aug-CC-pVTZ
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2020-02-14 11:23:53 +01:00
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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 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 4.10 _ _ false
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1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.83 _ _ 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) 6.86 _ _ false
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1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.33 _ _ false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 B_{2u} (\mathrm{R}; n \rightarrow 3p) 7.49 _ _ false
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2020-02-13 15:20:35 +01:00
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1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 3.48 _ _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.93 _ _ 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) 4.32 _ _ false
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2020-02-13 15:20:35 +01:00
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1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 4.97 _ _ false
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1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.89 _ _ false
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1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 _ _ false
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