The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results
by
1,* and Trygve Helgaker 2
1
Department of Chemistry, University of Warsaw, Pasteura 1, 02-093 Warsaw, Poland
2
Department of Chemistry, University of Oslo, Box 1033, Blindern, N-0315 Oslo, Norway
*
Author to whom correspondence should be addressed.
Int. J. Mol. Sci. 2003, 4(3), 143-157; https://doi.org/10.3390/i4030143
Received: 12 September 2002
/
Accepted: 10 December 2002
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Published: 25 February 2003
(This article belongs to the Special Issue Nuclear Magnetic Resonance Spin-Spin Coupling Constants - Calculations and Measurements - Part I)
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 benchmark the performance of DFT against high-level ab initio methods and experimental data. For each molecule, the Karplus curve has been evaluated at the three computational levels. The comparisons with ab initio methods indicate that DFT reproduces the 1J(CH), 1J(CC), and 1J(NH) one-bond couplings well but is less accurate for 1J(CN), 1J(OH), and 1J(CO). While DFT performs well for the geminal couplings 2J(HH) and 2J(CH), it tends to overestimate the vicinal 3J(HH) couplings slightly although it is sufficiently accurate for most purposes.
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MDPI and ACS Style
Pecul, M.; Helgaker, T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results. Int. J. Mol. Sci. 2003, 4, 143-157. https://doi.org/10.3390/i4030143
AMA Style
Pecul M, Helgaker T. The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results. International Journal of Molecular Sciences. 2003; 4(3):143-157. https://doi.org/10.3390/i4030143
Chicago/Turabian StylePecul, Magdalena, and Trygve Helgaker. 2003. "The Spin–Spin Coupling Constants in Ethane, Methanol and Methylamine: A Comparison of DFT, MCSCF and CCSD Results" International Journal of Molecular Sciences 4, no. 3: 143-157. https://doi.org/10.3390/i4030143
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