Probabilistically Pruned Benchmark Dataset of Formation Enthalpies

Supplementary data for

Critical Benchmarking of Popular Composite Thermochemistry Models and Density Functional Approximations on a Probabilistically Pruned Benchmark Dataset of Formation Enthalpies
Sambit Kumar Das, Sabyasachi Chakraborty, Raghunathan Ramakrishnan
J. Chem. Phys. 154, 044113 (2021)
https://aip.scitation.org/doi/full/10.1063/5.0032713

1694 Enthalpies (.xlsx 361 kB) Contains formation enthalpies from 29 methods (atomic corrections included for 23 DFAs).

1694 Enthalpies (.txt 666 kB) Contains formation enthalpies from 29 methods (atomic corrections included for 23 DFAs).

1694 Geometries (.xyz 1.5 MB) Contains geometries from the B3LYP/6-31G(2df,p)-level.

atomic_bias.f90 (21 kB) Calculates element wise corrections to heat of formation for 23 DFAs explored in this study.