Ab initio molecular orbital calculation of the hydrogen peroxide dimer: study of basis set superposition error
β Scribed by Dobado, J. A.; Molina, Jose Molina
- Book ID
- 121474555
- Publisher
- American Chemical Society
- Year
- 1993
- Tongue
- English
- Weight
- 648 KB
- Volume
- 97
- Category
- Article
- ISSN
- 0022-3654
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## Abstract An __ab initio__ LCAO SCF MO calculation was performed on planar Feβporphine with a double zeta basis set consisting of 300 CGTO's. SCF wave functions of several states of Feβporphine and its cation were obtained. The net charge of Fe is in the range of 1.39 to 1.53. The highest occupie
High levels of ab initio molecular orbital theory have been used to study the structures, binding energies, vibrational frequencies and equilibrium constants of hydrogen peroxide-water dimers. The geometries of the different possible conformers were optimized at the HF/6-3 1 1 + + G (2d, 2p) level o
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