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17 lines
1.4 KiB
Plaintext
17 lines
1.4 KiB
Plaintext
# Molecule : Imidazole
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# Comment :
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# code :
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# method : CCSDT,aug-cc-pVDZ
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# geom :
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# DOI : 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 A'' (\pi \rightarrow 3s) 5.60 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow \pi^\star) 6.43 _ _ false
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1 1 A_1 1 1 A'' (n \rightarrow \pi^\star) 6.42 _ _ false
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1 1 A_1 1 1 A' (\pi \rightarrow 3p) 6.89 _ _ false
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1 1 A_1 1 3 A'' (\pi \rightarrow 3s) 5.56 _ _ false
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1 1 A_1 1 3 A'' (n \rightarrow \pi^\star) 6.35 _ _ false
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