COMP6v2-wB97X-631Gd is the portion of COMP6v2 calculated at the wB97X/631Gd level of theory. COmprehensive Machine-learning Potential (COMP6) Benchmark Suite version 2.0 is an extension of the COMP6 b
The gas phase methyl anion, CH3−, has been difficult to study experimentally, and the extreme basis set dependence of its molecular properties has presented a comparable challenge to theoreticians. Re
QM9VASP, QM9Psi4 and Benchmark dataset including TEA codes.``` @article{ramakrishnan2014quantum, title={Quantum chemistry structures and properties of 134 kilo molecules}, author={Ramakrish
