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21 lines
2.0 KiB
Plaintext
21 lines
2.0 KiB
Plaintext
# Molecule : Pyrimidine
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# Comment :
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# code :
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# method : ADC(3),aug-cc-pVTZ
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# geom : CC3,aug-cc-pVTZ
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# article : 10.1021/acs.jpclett.9b03652
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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_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.54 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.06 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 6.08 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 6.52 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{R}; n \rightarrow 3s) 7.11 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.52 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.12 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 4.73 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.63 _ _ false
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