Web Table 1.a Calibration energies for the ωB97XD/6-31G(d) method vs CCSD(T)
Systemb ωB97XD/6-31G(d) reaction energy, kcal mol-1 CCSD(T)/ def2-TZVPPd Digital Repositoryc -4.5 (+4.1)d +0.8 to-11638, to-7354, to-116724 -27.9 (-25.3)d -28.0 to-11640, to-11639, to-11645 +9.3 (+9.5)d +9.8 to-11645, to-11638, to-11642 -28.5 (25.6)d -28.0 to-11638, to-11639, to-11641
aDisplay requires a Java-enabled Web browser, 3D models and 2D diagrams being invoked by clicking on any of the labelled buttons in the top navigation window. The resulting Jmol display can also be controlled by a pull down menu produced by a right-mouse click in the right hand viewing window, from which individual coordinate files can also be acquired. bComputational details: Molecular geometries were optimised at the ωB97XD density functional level (a dispersion corrected procedure to account for stacking effects, Chai, J. -D. and Head-Gordon, M., Phys. Chem. Chem. Phys., 2008, 6615-20. DOI: 10.1039/B810189B) and a 6-31G(d) basis set. cOAI-PMH compliant Digital repository identifier, resolved as e.g. http://dx.doi.org/10042/to-5700 d. M. W. Lehenmeier, C. Bruckmeier, S. Klaus. J. E. Dengler, P. Deglmann, A.-K. Ott, and B. Rieger, Chem. Euro. J., 2011, 17, 8858-8869. DOI: 10.1002/chem.201100578