Critical Benchmarking of the G4(MP2) Model, the Correlation Consistent Composite Approach and Popular Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies

Sambit Kumar Das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan

First-principles calculation of the standard formation enthalpy, $\Delta H_f^{\circ }$ (298K), in such large scale as required by chemical space explorations, is amenable only with density…