Martin Head-Gordon

TL;DR: These results place the various Cp2*Yb(bipy) complexes in a new tautomeric class, that is, intermediate-valence tautomers, and are supported by CASSCF-MP2 calculations.

TL;DR: It is demonstrated that B97M-rV either matches or outperforms B 97M-V for all of the tests considered, and the optimization of b across the S22 data set is extended to two range-separated hybrid density functionals, ωB97X-V and ωb97m-V, and a value of b = 6.2 is recommended.

TL;DR: In this paper, the authors examined the nature of this long bond by obtaining potential energy curves that are, for the first time, in satisfactory agreement with recent experiments, and found that the unusually long C-C bond observed in π-TCNE22−dimers is in fact an outcome of significant dispersion attractions between the two cofacial monomers, as well as their (partial)======)| ]-intradimerπ-bonding interactions.

TL;DR: CCSD(T) detachment energies are bounded from below by MP2 values and from above by VDEs calculated using second-order many-body perturbation theory with molecular orbitals obtained from density functional theory, and these bounds afford typical error bars of +/-0.1 eV.

TL;DR: A distance-dependent scaling of the opposite spin correlation energy is used and the resulting method is compared against the previously proposed scaled MP2 methods on a range of problems involving both short and long-range interactions.