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The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results

  • Magdalena Pecul and
  • Trygve Helgaker
Int. J. Mol. Sci.2003, 4(3), 143-157;https://doi.org/10.3390/i4030143

25 February 2003

The spin–spin coupling constants in ethane, methylamine, and methanol have been calculated using density-functional theory (DFT), coupled-cluster singlesand-doubles (CCSD) theory, and multiconfigurational self-consistent field (MCSCF) theory so as to...

(This article belongs to the Special Issue Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements - Part I)
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