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Erratum
This article is an erratum for:
[https://doi.org/10.1051/0004-6361/202348196]

Issue
A&A
Volume 691, November 2024
Article Number C1
Number of page(s) 2
Section Interstellar and circumstellar matter
DOI https://doi.org/10.1051/0004-6361/202452565e
Published online 13 November 2024

Erratum for: A&A, 683, A198 (2024), https://doi.org/10.1051/0004-6361/202348196

The previous work by Alberton et al. (2024) reports the relative energy for various [C2,H3,O,N]/NH2CHCO isomers as well as theoretical spectroscopic constants and anharmonic fundamental vibrational frequencies. Several values in Table 2 of this work are incorrect and are subsequently corrected here. However, it should be noted that the spectroscopic constants and anharmonic frequencies are still valid and do not need to be corrected.

Table 1 reports the updated relative energies for these isomers (see also Fig. 1). Most notably, the qualitative conclusions of the previous work by Alberton et al. (2024) are still correct and have not changed. Isomer 10 still remains the lowest energy isomer followed by its conformers 9, 7, and 8. As opposed to the previous work, isomer 8 is found to be a minimum with the higher-level explicitly correlated coupled theory at the single, double, and perturbative triple level with a comparable explicitly correlated triple-ζ basis set (Raghavachari et al. 1989; Knizia et al. 2009; Adler et al. 2007; Crawford & Schaefer III 2000; Peterson et al. 2008) defined as ‘CCSD(T)-F12b/cc-pVTZ-F12’. The previous work also incorrectly labelled these computations as ‘CCSD(T)-F12b/cc-pCVTZ-F12’, but core electron correlation was not included in the computations of the relative energies then and is not here. Furthermore, isomer 1 and its conformer, isomer 2, are the next-lowest set of relative energy isomers. Again, this is consistent with the previous work, but the values reported here are the correct representations. Additionally, all of the computations reported in this erratum were computed via the MOLPRO2024 program (Werner et al. 2012).

The notably negative values for the relative energies of isomers 1, 2, 3, 13, and 15 for the B3LYP and MP2/6-311+G(d,p) energies (Becke 1993; Yang et al. 1986; Lee et al. 1988; Hehre et al. 1972) in the previous work (Alberton et al. 2024) are the result of differences in the unrestricted Kohn-Sham algorithms between Gaussian16 (Frisch et al. 2016) and MOL-PRO2024. Direct comparison of absolute energies computed at what appeared to be the same level of theory but with different implementations produced these errors. The other errors in the relative energies in the Alberton et al. (2024) work in Table 2, especially the previous coupled cluster energies, were the result of previously undiagnosed convergence issues. Those have been corrected in this work and, again, are given in Table 1.

Other changes to the isomers from Alberton et al. (2024) are listed here. Isomer 8 was computed to be a transition state via B3LYP, but both MP2 and CCSD(T)-F12 show that this structure is, in fact, a minimum. Isomers 5, 6, 11, and 12 are minima of sorts, but they actually dissociated into van der Waals complexes of methanimine (HN=CH2) and carbon monoxide. Hence, these should not be considered [C2,H3,O,N] isomers and have been removed from Table 1. Isomer 3 remains a second-order saddle point, but its relative energy here should be the most accurate provided to date. Isomer 4 is not a minimum on its own and reverts back to isomer 1 or 2 upon geometry optimisation depending on the starting structural guess. Similarly, isomer 14 reverts back to isomer 13 upon optimisation.

In conclusion, this work updates the relative energies of the [C2,H3,O,N] isomers, but, again, the attributions of the minimum energy structure and the spectroscopic data from Alberton et al. (2024) remain unchanged. The updated relative energies should improve the ability to model how molecules of this type may interconvert from and interact with one another in various environments, including various astronomical regions.

Table 1

Energy of all NH2CHCO conformers and isomers.

thumbnail Fig. 1

All new calculated conformers and isomers at the CCSD(T)-F12/cc-pVTZ-F12 level. In red we provide the labelling of the different species as in Table 1, while in black the relative energies (in eV) with respect to isomer 10 are provided.

Acknowledgements

The authors express their gratitude to Dr. S.A. Krasnokutski for thoroughly reviewing our previous work and for the ensuing discussion, which provided the impetus for this erratum. We thank the Max Planck Society for the financial support. RCF acknowledges the Mississippi Center for Super-computing Research for providing the computational hardware and software needed for this work. NI acknowledges FONDECYT grant N°1241193 and VRIP.

References

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© The Authors 2024

Licence Creative CommonsOpen Access article, published by EDP Sciences, under the terms of the Creative Commons Attribution License (https://creativecommons.org/licenses/by/4.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.

This article is published in open access under the Subscribe to Open model.

Open Access funding provided by Max Planck Society.

All Tables

Table 1

Energy of all NH2CHCO conformers and isomers.

In the text

All Figures

thumbnail Fig. 1

All new calculated conformers and isomers at the CCSD(T)-F12/cc-pVTZ-F12 level. In red we provide the labelling of the different species as in Table 1, while in black the relative energies (in eV) with respect to isomer 10 are provided.
In the text

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