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26 lines
2.7 KiB
Plaintext
26 lines
2.7 KiB
Plaintext
# Molecule : Pyridine
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# Comment :
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# code : Gaussian
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# method : CIS(D),aug-cc-pVTZ
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# geom : CC3,aug-CC-pVTZ
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# article : 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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1 1 A_1 1 1 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 5.22 _ _ false
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1 1 A_1 1 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.40 _ _ false
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1 1 A_1 1 1 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.33 _ _ false
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1 1 A_1 2 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.84 _ _ false
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1 1 A_1 3 1 A_1 (\mathrm{R}; n \rightarrow 3s) 6.38 _ _ false
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1 1 A_1 2 1 A_2 (\mathrm{R}; \pi \rightarrow 3s) 6.88 _ _ false
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1 1 A_1 2 1 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false
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1 1 A_1 2 1 B_1 (\mathrm{R}; \pi \rightarrow 3p) 7.42 _ _ false
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1 1 A_1 4 1 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 7.56 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 4.66 _ _ false
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1 1 A_1 1 3 B_1 (\mathrm{V}; n \rightarrow \pi^\star) 4.72 _ _ false
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1 1 A_1 1 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.08 _ _ false
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1 1 A_1 2 3 A_1 (\mathrm{V}; \pi \rightarrow \pi^\star) 5.33 _ _ false
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1 1 A_1 1 3 A_2 (\mathrm{V}; n \rightarrow \pi^\star) 5.36 _ _ false
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1 1 A_1 2 3 B_2 (\mathrm{V}; \pi \rightarrow \pi^\star) 6.40 _ _ false
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