Modified H-H for 3ob (for H2). Necessary to describe the absolute energy of the covalent H-H bond. 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]


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