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• W2972849062 endingPage "183" @default.
• W2972849062 startingPage "171" @default.
• W2972849062 abstract "Three implicit solvation models, the conductor-like polarizable continuum model (C-PCM), the conductor-like screening model (COSMO), and universal implicit solvent model (SMD), combined with a hybrid two layer QM/QM approach (ONIOM), were utilized to calculate the pKa values, using a direct thermodynamic scheme, of a set of Group 10 transition metal (TM) hydrides in acetonitrile. To obtain the optimal combination of quantum methods for ONIOM calculations with implicit solvation models, the influence of factors, such as the choice of density functional and basis set, the atomic radii used to build a cavity in the solvent, and the size of the model system in an ONIOM scheme, was examined. Additionally, the impact of Grimme's empirical dispersion correction and exact exchange was also investigated. The results were calibrated by experimental data. This investigation provides insight about effective models for the prediction of thermodynamic properties of TM-containing complexes with bulky ligands. © 2019 Wiley Periodicals, Inc." @default.
• W2972849062 created "2019-09-19" @default.
• W2972849062 creator A5007372603 @default.
• W2972849062 creator A5048592498 @default.
• W2972849062 creator A5087882876 @default.
• W2972849062 date "2019-09-08" @default.
• W2972849062 modified "2023-10-16" @default.
• W2972849062 title "Prediction of p <i>K</i> _a s of Late Transition‐Metal Hydrides via a QM/QM Approach" @default.
• W2972849062 cites W1965237409 @default.
• W2972849062 cites W1965691278 @default.
• W2972849062 cites W1966792574 @default.
• W2972849062 cites W1967924479 @default.
• W2972849062 cites W1968344479 @default.
• W2972849062 cites W1969211890 @default.
• W2972849062 cites W1971893479 @default.
• W2972849062 cites W1973267518 @default.
• W2972849062 cites W1975786645 @default.
• W2972849062 cites W1980473944 @default.
• W2972849062 cites W1981368803 @default.
• W2972849062 cites W1988165294 @default.
• W2972849062 cites W1989642199 @default.
• W2972849062 cites W1997173539 @default.
• W2972849062 cites W1998471589 @default.
• W2972849062 cites W2000500972 @default.
• W2972849062 cites W2001242533 @default.
• W2972849062 cites W2001258368 @default.
• W2972849062 cites W2006567571 @default.
• W2972849062 cites W2008423326 @default.
• W2972849062 cites W2011215428 @default.
• W2972849062 cites W2012139681 @default.
• W2972849062 cites W2015723183 @default.
• W2972849062 cites W2015927108 @default.
• W2972849062 cites W2016354935 @default.
• W2972849062 cites W2018593309 @default.
• W2972849062 cites W2021884156 @default.
• W2972849062 cites W2023271753 @default.
• W2972849062 cites W2030687437 @default.
• W2972849062 cites W2030783278 @default.
• W2972849062 cites W2032719166 @default.
• W2972849062 cites W2033532299 @default.
• W2972849062 cites W2034063056 @default.
• W2972849062 cites W2034905529 @default.
• W2972849062 cites W2038880537 @default.
• W2972849062 cites W2039559098 @default.
• W2972849062 cites W2042465329 @default.
• W2972849062 cites W2043454078 @default.
• W2972849062 cites W2044591029 @default.
• W2972849062 cites W2045903644 @default.
• W2972849062 cites W2047615003 @default.
• W2972849062 cites W2048206798 @default.
• W2972849062 cites W2052312990 @default.
• W2972849062 cites W2055563809 @default.
• W2972849062 cites W2057815662 @default.
• W2972849062 cites W2058848030 @default.
• W2972849062 cites W2062991523 @default.
• W2972849062 cites W2067204828 @default.
• W2972849062 cites W2068617439 @default.
• W2972849062 cites W2069006374 @default.
• W2972849062 cites W2072741235 @default.
• W2972849062 cites W2074602588 @default.
• W2972849062 cites W2075970098 @default.
• W2972849062 cites W2077042418 @default.
• W2972849062 cites W2080152262 @default.
• W2972849062 cites W2080709407 @default.
• W2972849062 cites W2080868911 @default.
• W2972849062 cites W2081426695 @default.
• W2972849062 cites W2081913443 @default.
• W2972849062 cites W2083319357 @default.
• W2972849062 cites W2083993424 @default.
• W2972849062 cites W2086098253 @default.
• W2972849062 cites W2086957099 @default.
• W2972849062 cites W2087367066 @default.
• W2972849062 cites W2092157292 @default.
• W2972849062 cites W2092930273 @default.
• W2972849062 cites W2093877626 @default.
• W2972849062 cites W2095100262 @default.
• W2972849062 cites W2097574296 @default.
• W2972849062 cites W2102807619 @default.
• W2972849062 cites W2111705896 @default.
• W2972849062 cites W2114743032 @default.
• W2972849062 cites W2117307259 @default.
• W2972849062 cites W2124060104 @default.
• W2972849062 cites W2128951011 @default.
• W2972849062 cites W2133627924 @default.
• W2972849062 cites W2133637596 @default.
• W2972849062 cites W2135261522 @default.
• W2972849062 cites W2143981217 @default.
• W2972849062 cites W2147906209 @default.
• W2972849062 cites W2150697053 @default.
• W2972849062 cites W2164206436 @default.
• W2972849062 cites W2166288802 @default.
• W2972849062 cites W2169262306 @default.
• W2972849062 cites W2171445884 @default.
• W2972849062 cites W2253854557 @default.
• W2972849062 cites W2312674414 @default.
• W2972849062 cites W2320578457 @default.
• W2972849062 cites W2322720826 @default.
• W2972849062 cites W2323110965 @default.

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