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Fixed node diffusion Monte Carlo energies for over one thousand small organic...
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by... -
Fixed node diffusion Monte Carlo energies for over one thousand small organic...
In the past decade, quantum diffusion Monte Carlo (DMC) has been demonstrated to successfully predict the energetics and properties of a wide range of molecules and solids by... -
The QMspin data set: Several thousand carbene singlet and triplet state struc...
High-quality data sets of free carbenes have remained unavailable in the scientific literature so far. We provide approximately 5k and 8k verified carbene structures in their... -
QMrxn20: Thousands of reactants and transition states for competing E2 and SN...
For competing E2 and SN2 reactions, we report 4'400 validated transition state geometries and 143'200 reactant complex geometries including conformers obtained at MP2/6-311G(d)... -
Understanding the diversity of the metal-organic framework ecosystem
By combining metal nodes and organic linkers one can make millions of different metal-organic frameworks (MOFs). At present over 90,000 MOFs have been synthesized and there are...
