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19 lines
1.6 KiB
Plaintext
19 lines
1.6 KiB
Plaintext
# Molecule : Imidazole
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# Comment :
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# code :
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# method : TBE(FC),aug-cc-pVTZ
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# geom :
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# DOI :
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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 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.71 93.0 0.001 false
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1 1 A_1 1 1 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 6.41 89.6 0.124 false
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1 1 A_1 1 1 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.50 93.6 0.028 false
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1 1 A_1 1 1 A' (\mathrm{R}; \pi \rightarrow 3p) 6.83 88.9 0.035 true
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1 1 A_1 1 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 4.73 98.3 _ false
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1 1 A_1 1 3 A'' (\mathrm{R}; \pi \rightarrow 3s) 5.66 97.6 _ false
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1 1 A_1 2 3 A' (\mathrm{V}; \pi \rightarrow \pi^\star) 5.74 97.9 _ false
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1 1 A_1 1 3 A'' (\mathrm{V}; n \rightarrow \pi^\star) 6.31 97.3 _ false
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