2020-02-09 14:04:10 +01:00
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# Molecule : Tetrazine
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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(FC),aug-cc-pVTZ
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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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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) 2.47 89.8 0.006 false
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2020-06-20 13:37:53 +02:00
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1 1 A_1 1 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.69 87.9 _ false
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1 1 A_1 1 1 A_g (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 4.61 0.7 _ true
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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.93 83.1 _ false
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1 1 A_1 1 1 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.21 85.4 0.055 false
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1 1 A_1 1 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.45 81.7 _ false
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2020-06-20 13:37:53 +02:00
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1 1 A_1 2 1 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.53 87.7 _ false
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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 1 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 6.15 0.7 _ true
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1 1 A_1 2 1 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 6.12 80.2 _ false
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1 1 A_1 2 1 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 6.91 85.1 _ false
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1 1 A_1 1 3 B_{3u} (\mathrm{V}; n \rightarrow \pi^\star) 1.85 97.1 _ false
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2020-06-20 13:37:53 +02:00
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1 1 A_1 1 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 3.45 96.3 _ false
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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 3 B_{1g} (\mathrm{V}; n \rightarrow \pi^\star) 4.20 97.0 _ false
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1 1 A_1 1 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.49 98.5 _ true
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1 1 A_1 1 3 B_{2u} (\mathrm{V}; \pi \rightarrow \pi^\star) 4.52 97.5 _ false
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1 1 A_1 1 3 B_{2g} (\mathrm{V}; n \rightarrow \pi^\star) 5.04 96.4 _ false
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2020-06-20 13:37:53 +02:00
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1 1 A_1 2 3 A_u (\mathrm{V}; n \rightarrow \pi^\star) 5.11 96.6 _ false
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2020-03-27 14:35:01 +01:00
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1 1 A_1 1 3 B_{3g} (\mathrm{V}; n,n \rightarrow \pi^\star, \pi^\star) 5.51 5.7 _ true
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1 1 A_1 2 3 B_{1u} (\mathrm{V}; \pi \rightarrow \pi^\star) 5.42 96.6 _ false
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