In their detailed description and evaluation of the MINDO/3 method Bingham, Dewar, and Lo' pointed out some types of compounds which gave calculated heats of formation which were poorly correlated with experimental values. They specifically identified acetylene derivatives, small ring compounds, ar
A systematic numerical error in APW calculations
β Scribed by F. C. Greisen
- Publisher
- John Wiley and Sons
- Year
- 1968
- Tongue
- English
- Weight
- 199 KB
- Volume
- 25
- Category
- Article
- ISSN
- 0370-1972
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π SIMILAR VOLUMES
## Abstract A common technique for the numerical calculation of free energies involves estimation of the probability density along a given coordinate from a set of configurations generated via simulation. The process requires discretization of one or more reaction coordinates to generate a histogra
The importance of statistical errors on the different parameters involved in the Gran addition technique has been discussed in Part I of this series'. In order to obtain optimal predtsion in volume V, obt;dmc~ b,v e~W4xsasjo4 fm paramekrs V miw V,, C, C,, N (for definitions, see Part I) should be ch
## Abstract The B3LYP and B3PW91 density functionals were employed with a large [BS1 = 6β311+G(3df,2p)] and small [BS2 = 6β311G(d,p)] basis set to compute enthalpies of formation (at optimized MP2/6β31G(d) geometries and with scaled HF/6β31G(d) frequencies) in the following series of haloalkanes: (