TY - JOUR
T1 - Correction
T2 - BH9, a new comprehensive benchmark data set for barrier heights and reaction energies: Assessment of density functional approximations and basis set incompleteness potentials
AU - Prasad, Viki Kumar
AU - Pei, Zhipeng
AU - Edelmann, Simon
AU - Otero-De-La-Roza, Alberto
AU - Dilabio, Gino A.
PY - 2022/6/14
Y1 - 2022/6/14
N2 - The reference data for a few barrier heights and reaction energies in our original article were incorrect due to convergence of the self-consistent-field (SCF) energy to spurious minima. The systems affected are from the following reactions (see Table 1 in the original article):Radical rearrangement and addition (I): reactions 41 (P), 45 (TS), and 47 (P)Halogen atom transfer (III): reactions 9 (R and TS), 16 (R and TS), and 19 (R and TS)Hydrogen atom transfer (IV): reactions 32 (TS), 33 (TS), 34 (TS), 40 (TS), 75 (TS), 80 (R and TS), 86 (TS), and 88 (TS)where the “R”, “P”, and “TS” abbreviations stand for reactant, product, and transition state and indicate the molecules affected. In addition, the reference energies used for the DFT comparison in the original article were DLPNO-CCSD(T)/aug-cc-pVTZ instead of the focal-point data.
AB - The reference data for a few barrier heights and reaction energies in our original article were incorrect due to convergence of the self-consistent-field (SCF) energy to spurious minima. The systems affected are from the following reactions (see Table 1 in the original article):Radical rearrangement and addition (I): reactions 41 (P), 45 (TS), and 47 (P)Halogen atom transfer (III): reactions 9 (R and TS), 16 (R and TS), and 19 (R and TS)Hydrogen atom transfer (IV): reactions 32 (TS), 33 (TS), 34 (TS), 40 (TS), 75 (TS), 80 (R and TS), 86 (TS), and 88 (TS)where the “R”, “P”, and “TS” abbreviations stand for reactant, product, and transition state and indicate the molecules affected. In addition, the reference energies used for the DFT comparison in the original article were DLPNO-CCSD(T)/aug-cc-pVTZ instead of the focal-point data.
KW - Basis sets
KW - chemical reactions
KW - energy
KW - molecules
KW - organic reactions
UR - http://www.scopus.com/inward/record.url?scp=85131303468&partnerID=8YFLogxK
U2 - 10.1021/acs.jctc.2c00362
DO - 10.1021/acs.jctc.2c00362
M3 - Comment/debate
C2 - 35549214
AN - SCOPUS:85131303468
SN - 1549-9618
VL - 18
SP - 4041
EP - 4044
JO - Journal of Chemical Theory and Computation
JF - Journal of Chemical Theory and Computation
IS - 6
ER -