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Calculation
Besides shapeXT's abilities to render 3D molecular structures, it is able to calculate a certain amount of structural and molecular properties.
Molecular properties
- Atomic charges (QEq, QEq-H)
- Bond angles and distances
- Bond valence sum
- Chemical formula
- CHN analysis
- Contact surface and void space
- Dipole moment
- Molecular weight
- Moments of inertia
Single-ion properties
References
1)
H. Zabrodsky, S. Peleg and D. Avnir, J. Am. Chem. Soc., 1993, 115, 8278–8289. doi:10.1021/ja00071a042
2)
H. Zabrodsky, S. Peleg and D. Avnir, IEEE Trans. Pattern Anal. Mach. Intell., 1995, 17, 1154–1166. doi:10.1109/34.476508
3)
M. Pinsky and D. Avnir, Inorg. Chem., 1998, 37, 5575–5582. doi:10.1021/IC9804925