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Determination of the standard enthalpy of formation of iodine compounds through the G2 and G3(MP2)//B3-SBK theories.
- Source :
-
Journal of Molecular Modeling . 9/1/2022, Vol. 28 Issue 9, p1-10. 10p. - Publication Year :
- 2022
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Abstract
- The domain of application of the G3(MP2)//B3-SBK theory was expanded, and its efficiency was evaluated to determinate enthalpies of formation of forty-one iodine compounds. The results were compared to those obtained with the G2 theory for the same set of molecules. The G3(MP2)//B3-SBK theory showed a mean deviation and deviation standard equal to 3.7 kcal mol−1 and 6.0 kcal mol−1, respectively. The G2 theory (mean deviation = 3.1 kcal mol−1 and standard deviation = 4.9 kcal mol−1) presented a lower error and standard deviation, but at a significantly higher computational cost. For a more complete evaluation, as a secondary part of the work, it also used different functionals B3LYP, M06-2X, WB97XD, and MP2 method with four different basis sets 6-311G(d,p), LANL2DZ, jorge-ADZP, and CEP-31G(d). The best density functional/basis set combination was obtained with M06-2X/CEP-31G(d) among the three mentioned functionals. However, the produced mean deviation is significant and equal to 17.3 kcal mol−1, with a standard deviation equal to 23.0 kcal mol−1. The 6-311G(d,p) basis achieved the best performance with the MP2 method, generating an equally significant mean deviation of 12.8 kcal mol−1 with a standard deviation equal to 18.7 kcal mol−1. [ABSTRACT FROM AUTHOR]
Details
- Language :
- English
- ISSN :
- 16102940
- Volume :
- 28
- Issue :
- 9
- Database :
- Academic Search Index
- Journal :
- Journal of Molecular Modeling
- Publication Type :
- Academic Journal
- Accession number :
- 159100767
- Full Text :
- https://doi.org/10.1007/s00894-022-05243-3