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 : 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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2020-09-09 14:39:46 +02:00
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# article : 10.1021/acs.jctc.9b01216
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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) 2.36 _ _ false
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1 1 A_g 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.73 _ _ false
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1 1 A_g 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.90 _ _ false
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1 1 A_g 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.92 _ _ false
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1 1 A_g 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.49 _ _ false
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1 1 A_g 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.50 _ _ false
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1 1 A_g 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.70 _ _ false
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1 1 A_g 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.47 _ _ false
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1 1 A_g 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 3.96 _ _ false
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1 1 A_g 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 3.90 _ _ false
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1 1 A_g 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.43 _ _ false
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1 1 A_g 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 4.91 _ _ false
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1 1 A_g 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.04 _ _ false
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1 1 A_g 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.43 _ _ false
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