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 : Q-Chem
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2020-02-13 15:20:35 +01:00
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# method : ADC(2),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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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 2.42 _ _ false
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1 1 A_1 1 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.58 _ _ false
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1 1 A_1 1 1 B_{1g} (\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) 5.31 _ _ false
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1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.68 _ _ false
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1 1 A_1 2 1 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.59 _ _ false
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1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.21 _ _ false
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1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.97 _ _ false
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1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 _ _ false
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1 1 A_1 1 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 3.35 _ _ false
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1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.27 _ _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.80 _ _ false
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1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 _ _ false
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1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false
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1 1 A_1 2 3 A_{u} (\mathrm{V}; n \rightarrow \pi^\star) 5.16 _ _ false
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1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.67 _ _ false
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