2020-02-13 15:20:35 +01:00
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# Molecule : Tetrazine
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# Comment :
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2020-02-14 11:23:53 +01:00
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# code : CFOUR
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2020-02-13 15:20:35 +01:00
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# method : CCSDT-3,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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2020-06-24 15:25:19 +02:00
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1 1 A_g 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.52 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.78 _ _ false
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1 1 A_g 2 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.77 _ _ true
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 5.03 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.26 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.57 _ _ false
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1 1 A_g 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.32 _ _ false
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1 1 A_g 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 7.05 _ _ false
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