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Proton binding and dipole moment of hemoglobin. Refined calculations

✍ Scribed by Orttung, William H.


Book ID
127394366
Publisher
American Chemical Society
Year
1970
Tongue
English
Weight
907 KB
Volume
9
Category
Article
ISSN
0006-2960

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MCSCF and CI calculations of the dipole
✍ Joop H. van Lenthe; Jos L. M. Smits πŸ“‚ Article πŸ“… 2010 πŸ› Elsevier Science 🌐 English βš– 196 KB

## Abstract Hartree‐Fock calculations lead to a dipole moment of cyclopropene opposite to that derived from experiments. We present MCSCF and CI calculations performed on a split valence basis set level in order to investigate the influence of correlation. Since the MCSCF and CI results scarcely di