Correction to Libraries of Extremely Localized Molecular Orbitals. 2

Erratum pubs.acs.org/JCTC

Correction to Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability Benjamin Meyer, Benoît Guillot,* Manuel F. Ruiz-Lopez, Christian Jelsch, and Alessandro Genoni* J. Chem. Theory Comput. 2016, 12 (3), 1068−1081. DOI: 10.1021/acs.jctc.5b01008

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ue to an editing error, an incorrect Table 11 was included in the published version of the original paper “Libraries of Extremely Localized Molecular Orbitals. 2. Comparison with the Pseudoatoms Transferability”. The correct Table 11 is given herein. The associated text and conclusions are unchanged.

Table 11. Values of the Positive Curvature λ3 of the Electron Density at the Hydrogen-Bond Critical Points (e/Å5) Obtained through the Espinosa Empirical Relation (See Equation 5) and after the Transfer of Pseudoatoms (ELMAM2 and UBDB Databanks) and ELMOs (Basis-Sets 6-311G, 6-311G(d,p), and 6-311+G(2d,2p))a pseudoatoms transfer

a

ELMOs transfer

hydrogen-bond interaction

d(H···O)

Espinosa

ELMAM2

UBDB

6-311G

6-311G(d,p)

6-311+G(2d,2p)

N31−H37···Ow84 Ow78−H80···Ow81 N58−H74···O25 Ow81−H83···O5 N38−H57···O6

1.920 1.892 2.098 1.931 1.986

4.1 4.4 2.7 4.0 3.5

4.0 4.3 2.4 4.0 3.1

4.2 4.1 2.6 3.5 3.4

4.9 5.2 2.8 4.6 3.8

4.6 4.7 2.5 4.1 3.5

4.2 4.0 2.4 3.5 3.3

The experimental distances H···O are also reported in angstroms.

© 2016 American Chemical Society

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DOI: 10.1021/acs.jctc.6b00535 J. Chem. Theory Comput. XXXX, XXX, XXX−XXX