Thomas
Gasevic
c,
Markus
Bursch
*ad,
Qianli
Ma
b,
Stefan
Grimme
c,
Hans-Joachim
Werner
*b and
Andreas
Hansen
*c
aMax-Planck-Institut für Kohlenforschung, Kaiser-Wilhelm-Platz 1, 45470 Mülheim an der Ruhr, Germany. E-mail: bursch@kofo.mpg.de
bInstitut für Theoretische Chemie, Universität Stuttgart, Pfaffenwaldring 55, D-70569 Stuttgart, Germany. E-mail: werner@theochem.uni-stuttgart.de
cMulliken Center for Theoretical Chemistry, Rheinische Friedrich-Wilhelms-Universität Bonn, Beringstr. 4, 53115 Bonn, Germany. E-mail: hansen@thch.uni-bonn.de
dFACCTs GmbH, 50677, Koeln, Germany
First published on 4th April 2025
Correction for ‘The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations’ by Thomas Gasevic et al., Phys. Chem. Chem. Phys., 2024, 26, 13884–13908, https://doi.org/10.1039/D3CP06217A.
Class | Method | RMSD/kcal mol−1 | |||||||
---|---|---|---|---|---|---|---|---|---|
Covalent | Weak donor–acceptor | ||||||||
Plain | D3 | D4 | NL | Plain | D3 | D4 | NL | ||
a As the PMx methods are not parameterized for Po, no data for Po-containing systems are included. | |||||||||
FF | GFN-FF3 | 184.3 | 9.1 | ||||||
UFF4 | 1416.3 | 1.0 | |||||||
SQM | PM6-D3H4X5,6![]() |
158.8 | 33.2 | ||||||
PM77![]() |
162.7 | 17.9 | |||||||
GFN0-xTB | 52.0 | 6.9 | |||||||
GFN1-xTB8 | 46.7 | 7.6 | |||||||
GFN2-xTB9 | 36.8 | 6.7 | |||||||
Composite | B97M-V-C10 | 12.7 | 4.1 | ||||||
B97-3c11 | 9.3 | 6.8 | |||||||
r2SCAN-3c12 | 5.7 | 1.5 | |||||||
PBEh-3c13 | 10.0 | 1.8 | |||||||
ωB97X-3c14 | 8.0 | 1.1 | |||||||
HF-3c15 | 33.6 | 9.0 | |||||||
(meta-)GGA | PBE16 | 16.3 | 7.3 | 7.4 | 8.3 | 1.0 | 2.2 | ||
BP8617,18 | 23.3 | 11.6 | 8.6 | 10.9 | 10.3 | 7.7 | |||
B97M19 | 8.8 | 2.2 | |||||||
TPSS20 | 14.9 | 7.0 | 9.6 | 9.5 | 3.9 | 4.7 | |||
r2SCAN21–24 | 8.1 | 4.3 | 4.8 | 4.7 | 1.0 | 1.5 | |||
M06-L25 | 12.9 | 12.7 | 11.7 | 1.8 | 1.7 | 1.6 | |||
MN15-L26 | 14.4 | 14.4 | 3.2 | 3.2 | |||||
Hybrid | PBE027 | 7.4 | 9.1 | 9.7 | 9.2 | 7.2 | 2.9 | 3.2 | 0.6 |
B3LYP28,29 | 33.5 | 8.2 | 9.6 | 12.9 | 4.2 | 3.9 | |||
TPSSh30 | 11.4 | 8.7 | 9.6 | 9.0 | 4.8 | 4.6 | |||
r2SCAN031 | 5.0 | 5.6 | 5.1 | 6.2 | 4.5 | 1.3 | 1.0 | 1.0 | |
M0632 | 7.7 | 6.8 | 5.8 | 1.2 | 1.6 | 2.2 | |||
M06-2X32 | 6.9 | 6.7 | 1.7 | 2.0 | |||||
MN1533 | 12.9 | 12.9 | 2.2 | 2.2 | |||||
PW6B9534 | 9.8 | 5.8 | 8.0 | 6.1 | 3.4 | 3.6 | |||
ωB97X35 | 8.7 | 1.1 | |||||||
ωB97M36 | 4.8 | 2.1 | |||||||
Double-hybrid | revDSD-PBEP86-D3(BJ)1 | 8.0 | 3.7 | ||||||
revDSD-PBEP86-D4(2021)2 | 4.8 | 2.8 | 2.4 | 0.8 | |||||
PWPB9537 | 3.8 | 13.1 | 3.6 | 3.4 | 4.8 | 1.7 | |||
ωB97M(2)38 | 9.7 | 3.0 | |||||||
ωB97X-239 | 7.0 | 2.1 | |||||||
Pr2SCAN5040 | 5.0 | 6.7 | 1.1 | 1.0 | |||||
κPr2SCAN5040 | 7.2 | 1.0 | |||||||
ωPr2SCAN5040 | 7.1 | 6.9 | 1.6 | 0.5 | |||||
SOS0-PBE0-241,42 | 7.6 | 11.2 | 1.8 | 1.7 | |||||
B2NC-PLYP42,43 | 3.4 | 4.5 | 0.8 | 1.7 |
In our manuscript, we used the final single point energies of revDSD-PBEP86-D4(2021) and replaced the D4 London dispersion correction with the D3(BJ) correction of the original revDSD-PBEP86-D3(BJ) publication. However, as the density functional itself was also re-parameterized in 2021, this approach is not valid.1,2 The correct parameters for revDSD-PBEP86-D3(BJ) yield slightly larger deviations (RMSDcov = 7.5 vs. 8.0 kcal mol−1).
In the calculations with B2NC-PLYP, Hartree Fock was applied instead of Density Functional Theory (DFT). Using the correct settings significantly reduces the errors for this test set, making B2NC-PLYP a viable choice for the computation of inorganic heterocycle dimerizations (RMSDcov = 3.4 kcal mol−1; RMSDwda = 0.8 kcal mol−1).
The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.
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