Supporting information for paper: "A Simple Model For Scalar Relativistic Corrections To Molecular Total Atomization Energies"
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Supporting information for paper: "A Simple Model For Scalar Relativistic Corrections To Molecular Total Atomization Energies". Computed scalar relativistic corrections to the total atomization energies of the W4-17 dataset, computed s, p, d,... populations on each atom using both NPA and MBS-projected Mulliken approaches, and predicted scalar relativistic corrections using our model.
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2018-04-18
