2020-03-07 13:12:54 +01:00
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# Molecule : Tetrazine
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# Comment :
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# code : CFOUR
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# method : CCSDT,6-31+G(d)
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# geom : CC3,aug-cc-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216
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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} (n \rightarrow \pi^\star) 2.54 _ _ false
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1 1 A_1 1 1 A_{u} (n \rightarrow \pi^\star) 3.75 _ _ false
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1 1 A_1 1 1 A_{g} (n,n \rightarrow \pi^\star, \pi^\star) 5.86 _ _ true
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1 1 A_1 1 1 B_{1g} (n \rightarrow \pi^\star) 5.02 _ _ false
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1 1 A_1 1 1 B_{2u} (\pi \rightarrow \pi^\star) 5.26 _ _ false
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1 1 A_1 1 1 B_{2g} (n \rightarrow \pi^\star) 5.52 _ _ false
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1 1 A_1 2 1 A_{u} (n \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A_1 2 1 B_{2g} (n \rightarrow \pi^\star) 6.22 _ _ false
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1 1 A_1 2 1 B_{1g} (n \rightarrow \pi^\star) 7.04 _ _ false
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1 1 A_1 1 3 B_{3u} (n \rightarrow \pi^\star) 1.88 _ _ false
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1 1 A_1 1 3 A_{u} (n \rightarrow \pi^\star) 3.49 _ _ false
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1 1 A_1 1 3 B_{1g} (n \rightarrow \pi^\star) 4.25 _ _ false
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1 1 A_1 1 3 B_{1u} (\pi \rightarrow \pi^\star) 4.49 _ _ false
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1 1 A_1 1 3 B_{2u} (\pi \rightarrow \pi^\star) 4.64 _ _ false
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1 1 A_1 1 3 B_{2g} (n \rightarrow \pi^\star) 5.11 _ _ false
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1 1 A_1 2 3 A_{u} (n \rightarrow \pi^\star) 5.17 _ _ false
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1 1 A_1 2 3 B_{1u} (\pi \rightarrow \pi^\star) 5.50 _ _ false
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