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OctaDist is computer software for crystallography and inorganic chemistry program. It is mainly used for computing distortion parameters of coordination complex such as spin crossover complex (SCO), magnetic metal complex and metal–organic framework (MOF).
High performance GPU-accelerated ab initio molecular dynamics and TD/DFT software package for very large molecular or even nanoscale systems. Runs on NVIDIA GPUs and 64-bit Linux, has heavily optimized CUDA code. Proprietary, trial licenses available PetaChem LLC: TINKER: I Yes Yes Yes Yes I I Yes Yes Software tools for molecular design-Tinker ...
The term "octahedral" is used somewhat loosely by chemists, focusing on the geometry of the bonds to the central atom and not considering differences among the ligands themselves. For example, [Co(NH 3 ) 6 ] 3+ , which is not octahedral in the mathematical sense due to the orientation of the N−H bonds, is referred to as octahedral.
The same packing density can also be achieved by alternate stackings of the same close-packed planes of spheres, including structures that are aperiodic in the stacking direction. The Kepler conjecture states that this is the highest density that can be achieved by any arrangement of spheres, either regular or irregular.
Examples of the capped octahedral molecular geometry are the heptafluoromolybdate (MoF − 7) and the heptafluorotungstate (WF − 7) ions. [3] [4] The "distorted octahedral geometry" exhibited by some AX 6 E 1 molecules such as xenon hexafluoride (XeF 6) is a variant of this geometry, with the lone pair occupying the "cap" position.
O h, *432, [4,3], or m3m of order 48 – achiral octahedral symmetry or full octahedral symmetry. This group has the same rotation axes as O, but with mirror planes, comprising both the mirror planes of T d and T h. This group is isomorphic to S 4.C 2, and is the full symmetry group of the cube and octahedron. It is the hyperoctahedral group ...
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