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16 votes

How reactivity of a organic molecule depends upon HOMO and LUMO

The HOMO-LUMO gap is only weakly correlated with the reactivity of the molecule. Many sources, however, only point out the correlation between the HOMO-LUMO gap and reactivity, but fail to point out ...
wzkchem5's user avatar
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10 votes
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Can the dehydrogenation energy be negative?

Because the hydrogenation release has a barrier (activation energy) that is not too low. The fact that the dehydrogenation energy of $\ce{H3N-BH3}$ is negative does prove that it will eventually ...
wzkchem5's user avatar
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6 votes
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Where to find organic molecules atomic coordinates

There are a few sites where you can find geometries, for example PubChem https://pubchem.ncbi.nlm.nih.gov/ CCCBDB: Computational Chemistry Comparison and Benchmark Database https://cccbdb.nist.gov/...
Susi Lehtola's user avatar
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6 votes
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How are diffusion coefficients calculated?

There are several different methods to calculate diffusion coefficients depending on the problem and some nuances to consider. Mean square displacement The most common way to calculate diffusion ...
WaterMolecule's user avatar
4 votes

How are diffusion coefficients calculated?

I decided to make my comment an answer... Diffusion coefficients are simple to calculate in molecular dynamics. GROMACS has built in software specifically for this calculation. GROMACS diffusion ...
B. Kelly's user avatar
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3 votes
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Accurate electron-hole localization for charge-transfer transitions

The Multiwfn software is capable to run hole-electron analysis to fully characterize electron excitations. From its manual: The hole-electron analysis module of Multiwfn is quite powerful, it is able ...
Camps's user avatar
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