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Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution

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Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution (English)

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Teobald Kupka

1

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Kenneth Ruud

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Kenneth Ruud

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4

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Maciej Kol̵aski

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2

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Grażyna Pasterna

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3

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publication date

July 1999

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published in

Computational and Theoretical Chemistry

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volume

467

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1

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page(s)

63-78

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Gaussian‐2 theory for molecular energies of first‐ and second‐row compounds

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Multiconfigurational self‐consistent field calculations of nuclear shieldings using London atomic orbitals

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Self-Consistent Equations Including Exchange and Correlation Effects

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Accurate and simple analytic representation of the electron-gas correlation energy

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A new mixing of Hartree–Fock and local density‐functional theories

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A multipole reaction-field model for gauge-origin independent magnetic properties of solvated molecules

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Conventions for the reporting of nuclear magnetic shielding (or shift) tensors suggested by participants in the NATO ARW on NMR shielding constants at the University of Maryland, College Park, July 1992

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beta-Lactam antibiotics. Spectroscopy and molecular orbital (MO) calculations. Part I: IR studies of complexation in penicillin-transition metal ion systems and semi-empirical PM3 calculations on simple model compounds

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Magnetizability and nuclear shielding constants of solvated water

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Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

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10.1016/S0166-1280(98)00480-1

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(Q59613919)

Towards more reliable prediction of formaldehyde multinuclear NMR parameters and harmonic vibrations in the gas phase and solution

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