Laplacian Bond Order This method is an extension of the QTAIM (Quantum Theory of Atoms In Molecules) concept of using the Laplacian of the electron density $\nabla^2\rho$ to …

Why Bond Order? Bond order isn't terribly useful to a computationalist directly; however, it can be invaluable for translating Quantum Mechanical results into a framework thats readily …

Jul 26, 2020 · If you know the bond lengths of few such compounds, you can derive a very accurate linear correlation between the bond length and the frequency. So while you can't …

Jan 14, 2022 · I want to add a bond between specific atoms. I found on VMD page that one can use topotools (e.g. topo addbond 1 2 ), but I have a lot of residues so this method didn't work …

May 9, 2023 · When you are scanning two bond lengths in Gaussian, you step once through the first bond scan, and complete stepping through the second bond scan. For example, consider …

Apr 26, 2021 · Bond formation could be something like 1-P $_ {break}$. You could also run quantum calculations for all possible pairs (or higher order clusters) of atoms or hit the …

Dec 30, 2022 · I need some cutoff radii to count bonds between different atoms in my system. When a .cif file is opened in Vesta, there are some default values of min and max bond …

May 25, 2020 · An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a …

Jan 28, 2023 · The real bond length could be obtained by doing a CBS extrapolation using FCI-level calculations with aug-cc-pCV8Z and aug-cc-pCV9Z, then adding corrections for relativity, …

May 14, 2021 · I am using a package called PySmiles and it is returning a dialect of SMILES for aromatic groups that uses aromatic bond symbols e.g. NC:1:N:N:C:[N]1N. RDKit does not …