Correction to “Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet–Triplet Gap”

Abstract

An error was found in he CIS(D), ADC(2) and CC2 results for compound 10. See the SI for details and corrected values. This error does not affect the reference values. However, as can be seen below in Table 1, that replaces the Table 4 of our original work, (1) this tunes the statistics for these three methods, with now very small standard deviation of the errors (SDEs) for both ADC(2) and CC2. The statistics for the singlet and triplet energies can be found in the present SI. See ref (1) for details. For PBE0–2, 6 is a clear outlier due to a strong orbital mixing in the triplet state (see the SI of the original work). Removing it yields MSE, MAE, and SDE of 0.006, 0.046, and 0.056 eV, respectively. Note, however, that removing this challenging compound would improve the statistics of all other double-hybrid functionals. The Supporting Information is available free of charge at https://pubs.acs.org/doi/10.1021/acs.jpclett.5c00462. Computational tests with several codes for 10; corrected statistical values (PDF) Correction to “Heptazine, Cyclazine, and Related Compounds: Chemically-Accurate Estimates of the Inverted Singlet–Triplet Gap” 4 views 0 shares 0 downloads Most electronic Supporting Information files are available without a subscription to ACS Web Editions. Such files may be downloaded by article for research use (if there is a public use license linked to the relevant article, that license may permit other uses). Permission may be obtained from ACS for other uses through requests via the RightsLink permission system: http://pubs.acs.org/page/copyright/permissions.html. The authors are indebted to Atreyee Majumdar (Tata Institute of Fundamental Research, Hyderabad, India) for pinpointing this problem. This research used resources of the GLiCID Computing Facility (Ligerien Group for Intensive Distributed Computing, 10.60487/glicid, Pays de la Loire, France). This article references 1 other publications. This article has not yet been cited by other publications.