Evaluation of several economical computational methods for geometry optimization of phosphorus acid derivatives.
Several economical methods for geometry optimisation, applicable to larger molecules, have been evaluated for phosphorus acid derivatives. MP2/cc-pVDZ and B3LYP/6-31+G(d) geometry optimizations are used as reference points, results from geometry optimizations for other methods and their subsequent single point energy calculations are compared to these references. The geometries from HF/MIDI! optimizations were close to those of the references and subsequent single point energies with B3LYP/6-31+G(d,p) or EDF1/6-31+G(d) gave a mean average deviation (MAD) of less than 0.5 kcal mol-1 from those obtained with the reference geometries.
Sigurdsson
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S
Division of Organic and Bioorganic Chemistry, MBB, Scheele Laboratory, Karolinska Institutet, S-171 77 Stockholm, Sweden.
Strömberg
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R
D008968:Molecular Conformation; D017976:Phosphorus Acids / Q000737:chemistry*; D011789:Quantum Theory; D013816:Thermodynamics
D017976:Phosphorus Acids