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. Author manuscript; available in PMC: 2014 Sep 11.
Published in final edited form as: Chem Rev. 2013 Aug 29;113(9):6949–6985. doi: 10.1021/cr400121w

Table 5.

Electron affinities (eV), S-T energy splittings (kcal/mol), and dehydrocarbon atom separations (Å) of various benzynes. Reproduced with permission from reference 251. Copyright (2005) American Chemical Society.

EAa (eV) S-T Energy splittingb (kcal/mol) Dehydrocarbon atom separationc (Å)
graphic file with name nihms520327t15.jpg
51 		6.30 −16.3 1.6
graphic file with name nihms520327t16.jpg
68 		6.50 −14.1 1.9
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69 		6.59 −14.4 1.6
graphic file with name nihms520327t18.jpg
65 		5.26 −16.7 1.6
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70 		5.62 −11.1 1.6
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71 		5.48 −15.4 2.0
a

Calculated at the (U)BLYP/aug-cc-pVDZ//MCSCF/cc-pVDZ level of theory.

b

Calculated at the CASPT2/cc-pVDZ//(U)BLYP/cc-pVDZ level of theory.

c

Calculated at the (U)BLYP/cc-pVDZ//(U)BLYP/cc-pVDZ level of theory.