2020-02-09 14:04:10 +01:00
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# Molecule : Pyrimidine
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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_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.44 88.6 0.005 false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.85 88.5 _ false
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1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.38 86.3 0.028 false
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1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.92 86.7 _ false
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1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.26 86.7 0.005 false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 6.70 90.3 0.005 false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.88 91.5 0.036 false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.09 96.8 _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.51 98.3 _ true
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.66 96.5 _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.96 97.4 _ false
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