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25 lines
2.5 KiB
Plaintext
25 lines
2.5 KiB
Plaintext
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# Molecule : Triazine
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# Comment :
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# code :
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# method : CC3,aug-cc-pVTZ
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# geom :
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# DOI : 10.1021/acs.jpclett.9b03652,true
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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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1 1 A^\prime 1 1 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false
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1 1 A^\prime 1 1 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.74 _ _ false
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1 1 A^\prime 1 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.78 _ _ false
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1 1 A^\prime 1 1 A_2^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.78 _ _ false
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1 1 A^\prime 1 1 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.24 _ _ false
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1 1 A^\prime 1 1 E^\prime (\mathrm{R}; n \rightarrow 3s) 7.35 _ _ false
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1 1 A^\prime 2 1 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 7.79 _ _ false
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1 1 A^\prime 2 1 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 7.92 _ _ false
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1 1 A^\prime 1 3 A_2^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.33 _ _ false
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1 1 A^\prime 1 3 E^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.51 _ _ false
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1 1 A^\prime 1 3 A_1^{\prime\prime} (\mathrm{V}; n \rightarrow \pi^\star) 4.75 _ _ false
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1 1 A^\prime 1 3 A_1^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 4.88 _ _ false
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1 1 A^\prime 1 3 E^\prime (\mathrm{V}; \pi \rightarrow \pi^\star) 5.61 _ _ false
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1 1 A^\prime 1 3 A_2^\prime (\mathrm{V}; (\pi \rightarrow \pi^\star) 6.63 _ _ false
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