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On the molecular electrostatic potentials obtained with CNDO and INDO wave functions |
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| Authors: | C Giessner-Prettre Alberte Pullman |
| Institution: | (1) Laboratoire de Biochimie Théorique, Institut de Biologie Physico-Chimique, 75005 Paris |
| Abstract: | Molecular electrostatic potentials computed with CNDO/2 and INDO wave functions are shown to present systematic differences with respect to ab initio potentials in the case of out-of-plane  potentials and in-plane vicinal hetero atoms in planar hetero molecules. |
| Keywords: | Molecular electrostatic potentials CNDO and INDO versus ab initio Basicity of hetero molecules |
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