3ob:nhmod-1-2

Modified N-H for 3ob. Improves the description of proton affinities of sp3-Nitrogen species. Should only be used for this specific property. For details see [JCTC2012].

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

[JCTC2012] J. Chem. Theory Comput., 2013, 9 (1), pp 338–354.

Publications to be cited

* [JCTC2012]

License

This work is licensed under the Creative Commons Attribution-ShareAlike 4.0 International License. To view a copy of this license, consult the LICENSE file or visit http://creativecommons.org/licenses/by-sa/4.0/ .

Note: The rights holder(s) for this work explicitly require that the attribution conditions of this license are enforced. Use in part or in whole of this data is permitted only under the condition that the scientific background of the Licensed Material will be cited in any publications arising from its use. The required references are specified in the README file and must be included in resulting works.

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