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Benchmark data obtained from extrapolation of MP2 energies to the basis set limit, coupled with CCSD(T) correction, indicate that coordinated aromatic rings are slightly weaker hydrogen\u2010bond acceptors but are significantly stronger hydrogen\u2010bond donors than uncomplexed rings. It is found that \u03c0\u22c5\u22c5\u22c5\u03c0 stacking to a second benzene is stronger than in the free benzene dimer, especially in the chromium case. This is assigned, by use of energy partitioning in the local correlation method, to dispersion interactions between metal d and benzene \u03c0 orbitals. The benchmark data is also used to test the performance of more efficient theoretical methods, indicating that spin\u2010component scaling of MP2 energies performs well in all cases, whereas various density functionals describe some complexes well, but others with errors of more than 1\u2005kcal\u2009mol<jats:sup>\u22121<\/jats:sup>.<\/jats:p>","DOI":"10.1002\/chem.200902813","type":"journal-article","created":{"date-parts":[[2010,4,1]],"date-time":"2010-04-01T14:04:21Z","timestamp":1270130661000},"page":"5391-5399","source":"Crossref","is-referenced-by-count":22,"title":["Modulation of Stacking Interactions by Transition\u2010Metal Coordination: Ab Initio Benchmark Studies"],"prefix":"10.1002","volume":"16","author":[{"given":"Shaun\u2005T.","family":"Mutter","sequence":"first","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"James\u2005A.","family":"Platts","sequence":"additional","affiliation":[],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"311","published-online":{"date-parts":[[2010,5,4]]},"reference":[{"key":"e_1_2_6_1_2","doi-asserted-by":"publisher","DOI":"10.1002\/ange.200390290"},{"key":"e_1_2_6_1_3","doi-asserted-by":"publisher","DOI":"10.1002\/anie.200390319"},{"key":"e_1_2_6_2_2","doi-asserted-by":"publisher","DOI":"10.1039\/b719370j"},{"key":"e_1_2_6_3_2","doi-asserted-by":"publisher","DOI":"10.1039\/b718656h"},{"key":"e_1_2_6_4_2","doi-asserted-by":"publisher","DOI":"10.1002\/cphc.200700415"},{"key":"e_1_2_6_5_2","unstructured":"\u00a0"},{"key":"e_1_2_6_6_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja0105212"},{"key":"e_1_2_6_7_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp0610416"},{"key":"e_1_2_6_8_2","doi-asserted-by":"publisher","DOI":"10.1039\/b608623c"},{"key":"e_1_2_6_9_2","unstructured":"For examples see:"},{"key":"e_1_2_6_10_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp961239y"},{"key":"e_1_2_6_11_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0009-2614(02)01423-9"},{"key":"e_1_2_6_12_2","unstructured":"\u00a0"},{"key":"e_1_2_6_13_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct9000125"},{"key":"e_1_2_6_14_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp8033903"},{"key":"e_1_2_6_15_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp072431a"},{"key":"e_1_2_6_16_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp052571p"},{"key":"e_1_2_6_17_2","doi-asserted-by":"publisher","DOI":"10.1021\/ja036611j"},{"key":"e_1_2_6_18_2","unstructured":"\u00a0"},{"key":"e_1_2_6_19_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.cplett.2004.07.029"},{"key":"e_1_2_6_20_2","doi-asserted-by":"publisher","DOI":"10.1039\/B502769C"},{"key":"e_1_2_6_21_2","unstructured":"\u00a0"},{"key":"e_1_2_6_22_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20363"},{"key":"e_1_2_6_23_2","doi-asserted-by":"publisher","DOI":"10.1021\/ct800246v"},{"key":"e_1_2_6_24_2","doi-asserted-by":"publisher","DOI":"10.1007\/s00214-007-0310-x"},{"key":"e_1_2_6_25_2","unstructured":"\u00a0"},{"key":"e_1_2_6_26_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20078"},{"key":"e_1_2_6_27_2","doi-asserted-by":"publisher","DOI":"10.1039\/b612585a"},{"key":"e_1_2_6_28_2","doi-asserted-by":"publisher","DOI":"10.1002\/jcc.20570"},{"key":"e_1_2_6_29_2","doi-asserted-by":"publisher","DOI":"10.1103\/PhysRevLett.93.153004"},{"key":"e_1_2_6_30_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.1569242"},{"key":"e_1_2_6_31_2","doi-asserted-by":"publisher","DOI":"10.1021\/jp077592t"},{"key":"e_1_2_6_32_2","unstructured":"\u00a0"},{"key":"e_1_2_6_33_2","doi-asserted-by":"publisher","DOI":"10.1039\/b804334e"},{"key":"e_1_2_6_34_2","doi-asserted-by":"publisher","DOI":"10.1063\/1.3159672"},{"key":"e_1_2_6_35_2","unstructured":"\u00a0"},{"key":"e_1_2_6_36_2","doi-asserted-by":"publisher","DOI":"10.1016\/0079-6700(94)00039-5"},{"key":"e_1_2_6_37_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2005.02.016"},{"key":"e_1_2_6_38_2","unstructured":"\u00a0"},{"key":"e_1_2_6_39_2","doi-asserted-by":"publisher","DOI":"10.1039\/b200828a"},{"key":"e_1_2_6_40_2","doi-asserted-by":"publisher","DOI":"10.1016\/S0039-9140(01)00659-2"},{"key":"e_1_2_6_41_2","unstructured":"\u00a0"},{"key":"e_1_2_6_42_2","doi-asserted-by":"publisher","DOI":"10.1039\/b710949k"},{"key":"e_1_2_6_43_2","doi-asserted-by":"publisher","DOI":"10.1016\/j.ccr.2009.01.004"},{"key":"e_1_2_6_44_2","unstructured":"\u00a0"},{"key":"e_1_2_6_45_2","doi-asserted-by":"publisher","DOI":"10.1002\/asia.200800149"},{"key":"e_1_2_6_46_2","doi-asserted-by":"publisher","DOI":"10.2533\/chimia.2007.704"},{"key":"e_1_2_6_47_2","unstructured":"H.\u2010J. 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