Standard bond lengths for use in ab initio molecular orbital calculations |
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Authors: | Stephen Marriott Ronald D Topsom |
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Institution: | Department of Organic Chemistry, La Trobe University, Bundoora, Victoria 3083 Australia |
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Abstract: | Standard bond lengths are proposed for a wide variety of bond lengths involving first row elements. These were obtained as average values from a large number of calculations made at the ab initio molecular orbital 4-31G level with geometry optimization. It is shown that these are generally in good agreement with accurate experimental values, where available. |
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