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In an earlier study of benzene, Small and Head‐Gordon found that the spin‐coupled generalized valence bond (SCGVB) wave function for the π system predicted a distorted (non‐D6h) geometry, one with alternating CC bond lengths. However, the variations in the energy were very small and the predictions were made using a very small basis set (STO‐3G). We re‐examined this prediction using a much larger...
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