All Questions
Tagged with computational-chemistry reference-request
5
questions
18
votes
3
answers
5k
views
Modern open-source tools for simulation of NMR spectra
I am interested in predicting the NMR spectrum of small organic compounds. It doesn't matter to me if the prediction is very accurate. I'll eventually be comparing the prediction to experimental ...
10
votes
3
answers
981
views
Free chemical database to search for physical properties?
I am looking for an Open-access tool that can search "backwards", eg. give me all the structures corresponding to a given heat of formation, critical pressure, etc. It would be even better if the ...
5
votes
1
answer
216
views
Quotable Literature for the Enthalpy of a Proton
A proton obviously has no electronic energy, no vibrational and no rotational degrees of freedom. Therefore I think it is fair to assume, that $$H(\ce{H+})=\frac32\cdot \mathcal{R}\cdot T$$ holds for ...
8
votes
1
answer
2k
views
Difference between single point energy and dimerization energy
I am investigating potential energy surface characteristics of some electrostatic monomeric interactions e.g. $\ce{F-H}$...$\ce{F-H}$.
I'm using DFT and SCS-MP2 to perform the necessary calculations ...
8
votes
1
answer
402
views
Tunneling corrections in reaction rates
I've studied Transition State Theory since I asked this a while ago, but so far I have not been able to find a detailed explanation of how tunneling corrections are implemented into reaction rates ...