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 literature to look up …
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 directly predict bond …
I disagree with the statement by Tyberius that: "Bond order isn't terribly useful to a computationalist directly; however, it can be invaluable for translating Quantum Mechanical results into a framework …
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 lengths between two …
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, QED, Born …
An experimental colleague asked me how hard it would be to calculate homolytic bond-dissociation energies for different phosphonates which are involved in a Hydrophosphination. The …
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 characterize …
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 recognize these …
I want to make a plot like the one in the picture, with bond lengths on top and a second one with bond angles. Again, plotting the molecule, calculating the bond angles and lengths is easy.
Which quantum chemistry programs can compute natural bond orbitals (NBOs)? Which visualisation tools can I use subsequently to plot pictures of the NBOs?
reference request - Bond Order: When and how is it used today?
What is the bond length of O2--? - Matter Modeling Stack Exchange
What are the types of bond orders? - Matter Modeling Stack Exchange
My question, broadly is: why is it harder to simulate a molecule with a stretched bond? Based on what I know so far, it seems the answer is: as the bond is stretched, multiple orbital energy levels converge …