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- W2020575601 abstract "Abstract Using the RHF MINDO/3 method the proton affinities of a set of 60 anions and neutral molecules have been computed. The mean difference between the computed and experimental values is −15.0 kcal mol−1 for the anions and −16.9 kcal mol−1 for the neutral molecules. These errors are of the order obtained with ab initio Hartree—Fock methods using the 4-31G basis set for the neutral molecules, or the diffuse 3–21 + G basis set for the anions, and are of the same quality as those obtained from MNDO computations." @default.
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- W2020575601 date "1986-04-01" @default.
- W2020575601 modified "2023-09-27" @default.
- W2020575601 title "MINDO/3 computed proton affinities" @default.
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- W2020575601 doi "https://doi.org/10.1016/0166-1280(86)80149-x" @default.
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