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The following comment by Wildcat made me think about whether density functional theory (DFT) can be considered an ab initio method. @Martin-マーチン, this is sort of nitpicking, but DFT (where the las …

The chosen structure and level of theory is not remotely close to a reasonable approximation. You are calculating an anion with charge -2, but there are no polarisation or diffuse functions in STO-3G. …

Disclaimer: This is not going to be an answer to the question. This is just a collection of thoughts on it, which hopefully helps to form a better understanding. First and foremost, and this should go …

This is deeper discussed in Rate Constant Units and Eyring Equation, but I am going to post a very short take-home message here. First, the three assumptions you have cited are not complete. They comp …

I realise, that this question is a stretch, but I was wondering, how would a bonding orbital be called if it was formed from two $f_{x(x^2−3y^2)}$ or $f_{y(3x^2−y^2)}$ orbitals. Have there been any su …

Beyond the educational value, Bent's rule has had significant impact on how we understand wave functions of molecules. It's simplicity is almost unique in the world of quantum chemistry; almost everyb …

Preliminaries: I am using the wrong (but still common) notation of the dipole moment. Please see the question about the direction of the dipole moment. The reason why carbon monoxide is often referre …

Chemistry is governed by a wide range of interactions, from ionic and covalent bonding, or other types of strong interactions, towards weaker types of bonding, attraction, or repulsion, that typically …

It is safe to say that there will always be intermolecular forces at play. At the time where you will consider these you should already have a good idea about the molecules involved in your system. Ba …

Disclaimer: I like Tyberius' answer, but I'd like to go a little further. $% \newcommand{\ll}{\left\langle}\newcommand{\rr}{\right\rangle} \newcommand{\lb}{\left|}\newcommand{\rb}{\right|} \newcommand …

In its guide to model antiferromagnetic couplig, Gaussian uses $\ce{Mn2O2(NH3)8}$ as a model compound.[1] It argues that manganese is in II oxidation high spin state; in other words, in both manganese …

Oxidation states are just numbers, a bookkeeping tool for chemistry. These hardly ever correspond to anything observable. Point in case: hypofluorous acid $\ce{HOF}$, see for example the oxidation sta …

Unfortunately, nothing in the bonding situation in carbon monoxide is easily explained, especially not the dipole moment. According to the electronegativities of the elements, you would expect the par …

The exchange operator is not a operator by itself, it is only defined with the orbital it is working on: $% \newcommand{\ll}{\left\langle}\newcommand{\rr}{\right\rangle} \newcommand{\lb}{\left|}\newc …

I would use a slightly different approach than andselisk, based on the volume on your box, and that I don't think you can neglect the volume of your ammonia molecules. Given $V(\text{sol}) = \pu{17.57 …