2.9 References for magnetic constants

Starck, B.

doi:10.1007/10201200_36

Cited by 1 publication

(1 citation statement)

References 40 publications

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“…The selection of reliable experimental reference data is often a difficult practical problem that may involve a judgement on the accuracy of published experimental results. To be as unbiased as possible, we have preferentially taken the experimental data from recognized standard compilations for heats of formation, − molecular geometries, − ionization potentials, and dipole moments. − In the case of multiple entries, we have usually adopted the following priorities: refs > 23 > 24 > 25 > 26, refs > 28 > 29 > 30 > 31, and refs > 34 > 35 > 36. In addition, experimental reference data have been taken from specialized reviews for heats of formation − and occasionally also from previous semiempirical evaluations. ,− Generally we have attempted to exclude experimental reference data of low or dubious accuracy.…”

Section: Statistical Evaluationsmentioning

confidence: 99%

Extension of MNDO to d Orbitals: Parameters and Results for the Second-Row Elements and for the Zinc Group

1996

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The extension of the MNDO formalism to d orbitals is outlined. MNDO/d parameters are reported for Na, Mg, Al, Si, P, S, Cl, Br, I, Zn, Cd, and Hg. According to extensive test calculations covering more than 600 molecules and several properties, MNDO/d provides significant improvements over established semiempirical methods, especially for hypervalent compounds. The mean absolute error in MNDO/d heats of formation amounts to 5.4 kcal/mol for the complete validation set of 575 molecules and is identical for the subsets of 508 normal valent and 67 hypervalent compounds. In addition to the statistical evaluations, several specific applications are briefly discussed to illustrate the performance of MNDO/d in selected areas and to comment on problematic cases.

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