Calculated Gas-Phase Acidities Using Density Functional Theory: Is It Reliable?
Author:
Affiliation:
1. Department of Chemistry, University of Minnesota, Minneapolis, Minnesota 55455
Publisher
American Chemical Society (ACS)
Subject
Physical and Theoretical Chemistry,General Engineering
Link
https://pubs.acs.org/doi/pdf/10.1021/jp961557x
Reference52 articles.
1. Evaluation of AM1 calculated proton affinities and deprotonation enthalpies
2. Hydrocarbon acidities calculated with MINDO/3, MNDO, and AM1
3. Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds
4. Evaluation of accurate gas-phase acidities
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