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Redistribution of electron density in the inversion of the molecular levels in monosubstituted benzenes

✍ Scribed by S. P. Ionov; G. V. Ionova; V. S. Lyubimov; M. A. Porai-Koshits


Publisher
SP MAIK Nauka/Interperiodica
Year
1971
Tongue
English
Weight
279 KB
Volume
12
Category
Article
ISSN
0022-4766

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## Abstract The effect of the basis set superposition error (BSSE) on the calculated electronic structure of a molecular stacking complex is analyzed with the counterpoise correction method. The complex between __para__‐hydroxyaniline (PHA) and formamidinium cation (FAM) is calculated __ab initio__