Correction: The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations

Abstract

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.

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The root mean square deviations (RMSDs) reported in Table 4 of the original publication are incorrect for revDSD-PBEP86-D3(BJ) and B2NC-PLYP due to faulty inputs in the calculations. The correct values are now provided here in Table 1. Further, PM6-D3H4X was used instead of PM6-D3H4.

Table 1 Root mean square deviations (RMSDs) for all tested methods in kcal mol⁻¹. Except for the FF, SQM, and DFT composite methods, the def2-QZVPP basis set was applied. The values of further statistical descriptors are given in the ESI

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-FF^3			184.3				9.1
	UFF^4	1416.3				1.0
SQM	PM6-D3H4X^5,6 ^a		158.8				33.2
	PM7^7 ^a		162.7				17.9
	GFN0-xTB			52.0				6.9
	GFN1-xTB^8		46.7				7.6
	GFN2-xTB^9			36.8				6.7
Composite	B97M-V-C^10				12.7				4.1
	B97-3c^11		9.3				6.8
	r^2SCAN-3c^12			5.7				1.5
	PBEh-3c^13		10.0				1.8
	ωB97X-3c^14			8.0				1.1
	HF-3c^15		33.6				9.0
(meta-)GGA	PBE^16	16.3	7.3	7.4		8.3	1.0	2.2
	BP86^17,18	23.3	11.6	8.6		10.9	10.3	7.7
	B97M^19				8.8				2.2
	TPSS^20	14.9	7.0	9.6		9.5	3.9	4.7
	r^2SCAN^21–24	8.1	4.3	4.8		4.7	1.0	1.5
	M06-L^25	12.9	12.7	11.7		1.8	1.7	1.6
	MN15-L^26	14.4	14.4			3.2	3.2
Hybrid	PBE0^27	7.4	9.1	9.7	9.2	7.2	2.9	3.2	0.6
	B3LYP^28,29	33.5	8.2	9.6		12.9	4.2	3.9
	TPSSh^30	11.4	8.7	9.6		9.0	4.8	4.6
	r^2SCAN0^31	5.0	5.6	5.1	6.2	4.5	1.3	1.0	1.0
	M06^32	7.7	6.8	5.8		1.2	1.6	2.2
	M06-2X^32	6.9	6.7			1.7	2.0
	MN15^33	12.9	12.9			2.2	2.2
	PW6B95^34	9.8	5.8	8.0		6.1	3.4	3.6
	ωB97X^35				8.7				1.1
	ωB97M^36				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
	PWPB95^37	3.8	13.1	3.6		3.4	4.8	1.7
	ωB97M(2)^38				9.7				3.0
	ωB97X-2^39				7.0				2.1
	Pr^2SCAN50^40			5.0	6.7			1.1	1.0
	κPr^2SCAN50^40			7.2				1.0
	ωPr^2SCAN50^40			7.1	6.9			1.6	0.5
	SOS0-PBE0-2^41,42	7.6	11.2			1.8	1.7
	B2NC-PLYP^42,43	3.4	4.5			0.8	1.7

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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 (RMSD_cov = 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 (RMSD_cov = 3.4 kcal mol⁻¹; RMSD_wda = 0.8 kcal mol⁻¹).

The Royal Society of Chemistry apologises for these errors and any consequent inconvenience to authors and readers.

Notes and references

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