MINDO/3 Calculation of carbocation heats
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J. Milton Harris; Steven G. Shafer; S. D. Worley
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Article
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1982
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John Wiley and Sons
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English
โ 450 KB
## Abstract Heats of formation calculated by MINDO/3 are reported for 42 carbocations for which experimental heats of formation have been published. Errors associated with these calculations can be large, with an overall range of ยฑ13 kcal/mol. Correction of systematic errors in the MINDO/3 calculat