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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 distances
- Bond valence sum
- Chemical formula
- CHN analysis
- Dipole moment
- First- and second-order Kappa indices1) (¹κ, ²κ)
- Molecular weight
- Moments of inertia
Single-ion properties
References
1)
L. H. Hall and L. B. Kier, “The molecular connectivity chi indexes and kappa shape indexes in structure‐property modeling.” Reviews in computational chemistry, Wiley-VCH, 1991: 367-422. doi:10.1002/9780470125793.ch9
2)
H. Zabrodsky, S. Peleg and D. Avnir, J. Am. Chem. Soc., 1993, 115, 8278–8289. doi:10.1021/ja00071a042
3)
H. Zabrodsky, S. Peleg and D. Avnir, IEEE Trans. Pattern Anal. Mach. Intell., 1995, 17, 1154–1166. doi:10.1109/34.476508
4)
M. Pinsky and D. Avnir, Inorg. Chem., 1998, 37, 5575–5582. doi:10.1021/IC9804925