Abstract
Correction for 'Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions' by Sadra Kashefolgheta et al., Phys. Chem. Chem. Phys., 2017, 19, 20593-20607.
Highlights
Correction: Developing force fields when experimental data is sparse: AMBER/ GAFF-compatible parameters for inorganic and alkyl oxoanions
We modified the contributions to the stabilization energy arising from the interactions between Donor(LP(1–3)O) and Acceptor(BD*H–N) in orientation I: whereas previously we had calculated these contributions[2] by considering the lone pair with largest stabilization energy, we consider each of the three lone pairs of oxygen as a donor, and the anti-bondings of nitrogen with each of the hydrogens as acceptors, as described in the footnote of the revised version of Table 4, to account for all the stabilization contributions
To allow readers to re-evaluate any quantities of interest from scratch, we provide the full output from the NBO analysis we performed (NBO_output.tar) as ESI
Summary
Correction: Developing force fields when experimental data is sparse: AMBER/ GAFF-compatible parameters for inorganic and alkyl oxoanions. Correction for ‘Developing force fields when experimental data is sparse: AMBER/GAFF-compatible parameters for inorganic and alkyl oxoanions’ by Sadra Kashefolgheta et al, Phys.
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