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Application of the PM6 method to modeling the solid state.

Stewart JJ - J Mol Model (2008)

Bottom Line: The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated.Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids.The origin of these errors was investigated, and a strategy for improving the method proposed.

View Article: PubMed Central - PubMed

Affiliation: Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA. MrMOPAC@OpenMOPAC.net

ABSTRACT
The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.

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Detail of bis(1,4-Diazoniabicyclo(2.2.2)octane) bis(1-aza-4-azoniabicyclo(2.2.2)octane) tetrakis(tribromide) dibromide
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Fig4: Detail of bis(1,4-Diazoniabicyclo(2.2.2)octane) bis(1-aza-4-azoniabicyclo(2.2.2)octane) tetrakis(tribromide) dibromide

Mentions: 1,8-bis(hexamethyltriaminophosphazenyl)naphthalene


Application of the PM6 method to modeling the solid state.

Stewart JJ - J Mol Model (2008)

Detail of bis(1,4-Diazoniabicyclo(2.2.2)octane) bis(1-aza-4-azoniabicyclo(2.2.2)octane) tetrakis(tribromide) dibromide
© Copyright Policy
Related In: Results  -  Collection

Show All Figures
getmorefigures.php?uid=PMC2386531&req=5

Fig4: Detail of bis(1,4-Diazoniabicyclo(2.2.2)octane) bis(1-aza-4-azoniabicyclo(2.2.2)octane) tetrakis(tribromide) dibromide
Mentions: 1,8-bis(hexamethyltriaminophosphazenyl)naphthalene

Bottom Line: The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated.Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids.The origin of these errors was investigated, and a strategy for improving the method proposed.

View Article: PubMed Central - PubMed

Affiliation: Stewart Computational Chemistry, 15210 Paddington Circle, Colorado Springs, CO 80921, USA. MrMOPAC@OpenMOPAC.net

ABSTRACT
The applicability of the recently developed PM6 method for modeling various properties of a wide range of organic and inorganic crystalline solids has been investigated. Although the geometries of most systems examined were reproduced with good accuracy, severe errors were found in the predicted structures of a small number of solids. The origin of these errors was investigated, and a strategy for improving the method proposed.

Show MeSH