The Most Stable CNDO/2 Water Dimer

Thiel, Walter

doi:10.1007/PL00020135

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The Most Stable CNDO/2 Water Dimer

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Thiel, W. (1978). The Most Stable CNDO/2 Water Dimer. Theoretica Chimica Acta, 48(4), 357-359. doi:10.1007/PL00020135.

Cite as: https://hdl.handle.net/11858/00-001M-0000-0029-0369-8

Abstract

The most stable CNDO/2 water dimer is a planarC_2h species with a partial O-O bond. STO-3G calculations indicate that the stability of this structure is due to an artifact of the CNDO/2 method.