Sub 20 cm-1 computational prediction of the CH bond energy - a case of systematic error in computational thermochemistry.
Thorpe JH, Feller D, Bross DH, Ruscic B, Stanton JF.
Thorpe JH, et al. Among authors: feller d.
Phys Chem Chem Phys. 2023 Aug 16;25(32):21162-21172. doi: 10.1039/d2cp03964h.
Phys Chem Chem Phys. 2023.
PMID: 36200428
The bond dissociation energy of methylidyne, D(0)(CH), is studied using an improved version of the High-Accuracy Extrapolated ab initio Thermochemistry (HEAT) approach as well as the Feller-Peterson-Dixon (FPD) model chemistry. ...Finally, the current theoretical re …
The bond dissociation energy of methylidyne, D(0)(CH), is studied using an improved version of the High-Accuracy Extrapolated ab init …