3ob:ophyd-1-2

Improves the description of pentavalent Phosphorus species which is relevant for example for hydrolysis reactions.

The standard O-P parameters are well suited for non-isodesmic reactions. However, errors appear for reactions where P changes its Oxygen-coordination from 4 to 5. The modified O-P parameters improves for that specific type of reaction. The difference to the standard O-P parameters is a shift of the repulsive potential by about  -10 kcal/mol. As consequence energetics for non-isodesmic reactions where the Oxygen-coordination number of P is changed differently than from 4 to 5 become less accurate for the modified version. Note however, that the performance on geometries for all species is of
similar quality than using the standard O-P parameters.

NOTE: This set is incompatible to the latest version of the 3ob set (3ob-3-1). We are working on fixing the incompatibility and will upload the fixed set soon. [2017-02-24]

Relevant publications

[JCTC2014]J. Chem. Theory Comput., 2014, 10, 1518-1537.

Publications to be cited

* [JCTC2014]

Required sets

License

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