2020-02-09 14:04:10 +01:00
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# Molecule : Thiophene
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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,CBS
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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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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.63 87.6 0.070 false
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2020-02-09 14:04:10 +01:00
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1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.96 91.5 0.079 false
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1 1 A_1 1 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.16 92.6 _ false
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1 1 A_1 1 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 6.11 90.1 0.010 false
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2020-03-05 14:53:51 +01:00
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1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3p) 6.18 91.8 _ false
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1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3s) 6.52 92.8 0.000 false
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1 1 A_1 2 1 B_2 (\mathrm{R}; \pi \rightarrow 3p) 7.18 92.4 0.082 false
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1 1 A_1 3 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.29 86.5 0.314 true
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2020-02-09 14:04:10 +01:00
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 3.91 98.2 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.76 97.7 _ false
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1 1 A_1 1 3 B_1 (\mathrm{R}; \pi \rightarrow 3p) 5.90 96.6 _ false
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1 1 A_1 1 3 A_2 (\mathrm{R}; \pi \rightarrow 3s) 5.98 97.5 _ false
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