Performance of DFT methods in the calculation of isotropic and dipolar contributions to 14N hyperfine coupling constants of nitroxide radicals
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DOI: 10.1007/s00894-019-3966-y
Abstract: In the present study, we tested the widely used density functionals BP86, PBE, OLYP, TPSS, M06-L, B3LYP, PBE0, mPW1PW, B97, BHandHLYP, TPSS0, M06, M06-2X, CAM-B3LYP, ωB97x, and B2PLYP with the cc-pCVQZ basis set in calculations… read more here.
Keywords: b3lyp n07d; performance dft; dipole dipole; hyperfine coupling ... See more keywords