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14 lines
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14 lines
1.0 KiB
Plaintext
# Molecule : Isobutene
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# Comment :
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# code : Q-Chem
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# method : ADC(2),aug-cc-pVTZ
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# geom : CC3/aug-CC-pVTZ
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# DOI : 10.1021/acs.jctc.9b01216,true
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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{R}; \pi \rightarrow 3s) 6.43 _ _ false
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1 1 A_1 1 1 A_1 (\mathrm{R}; \pi \rightarrow 3p) 6.97 _ _ false
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1 1 A_1 1 3 A_1 (\mathrm{V}; (\pi \rightarrow \pi^\star)4.62 _ _ false
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