Supporting Information for: “Standard grids for high-precision integration of modern density functionals: SG-2 and SG-3”
نویسندگان
چکیده
• Table S6: Harmonic vibrational frequencies at the ωB97X-D/aug-cc-pVTZ level using SG-2 and SG-3. In this case, analytic Hessians are available in QChem so we compare these analytic results to frequencies computed via finite difference of analytic gradients. Results show that there is very little difference between the two approaches, which validates other finite-difference frequencies reported in this work. Errors in ωB97X-D frequencies are comparable to those observed using M11, both of which exhibit larger errors as compared to ωB97X-V or ωB97M-V.
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