Erratum pubs.acs.org/JCTC
Correction to Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82− Rebecca K. Carlson, Donald G. Truhlar,* and Laura Gagliardi* J. Chem. Theory Comput. 2015, 11 (9), 4077−4085. DOI: 10.1021/acs.jctc.5b00609 S Supporting Information *
W
Corrections to Tables S1, S2, S4, S6, and S7 of the original Supporting Information (PDF)
e found a small error in the code, resulting in some small changes to nonsinglet state energies reported in the original work. Only tables with changes are included here, and only rows and columns that have at least one change are included. Table 2E corresponds to Table 2 in the original work, Table 3E to Table 2E. Average Mean Unsigned Errors (kcal/mol) for Subdatabases Containing Transition Metals and Main Group Elements ftPBE
tPBE
3.9 3.1
4.6 2.9
MUE(TMABE10) MUE(MGE46)
Table 3E. Average Mean Unsigned Errors (kcal/mol) for Subdatabases ftPBE
tPBE
3.9 3.2 4.4 1.0 2.5
4.6 2.9 4.2 0.4 1.7
TMABE10 DBH24/08 DRE10 PA3 ABDE2
Table 8E. Osmium Dimer Geometries and Relative Energies of the 7Δu and 5Πu States tPBE ftPBE
Re (Å)
ΔE (eV)
2.235 2.229
0.35 0.37
Table 3 in the original work, and Table 8E to Table 8 in the original work. Most of the changes are only a few tenths of a kilocalorie per mole. Additionally, the Supporting Information has been updated with the new values. None of our conclusions are changed. The performances of tPBE and ftPBE are similar, except for transition metals and alkyl bond dissociation energies, where ftPBE performs better than tPBE in the former case and vice versa in the latter.
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ASSOCIATED CONTENT
S Supporting Information *
The Supporting Information is available free of charge on the ACS Publications website at DOI: 10.1021/acs.jctc.5b01153. © 2015 American Chemical Society
Published: December 15, 2015 456
DOI: 10.1021/acs.jctc.5b01153 J. Chem. Theory Comput. 2016, 12, 456−456
