Title : Basis set superposition error effects cause the apparent nonexistence of the ethene/benzenium ion complex on the MP2 potential energy surface.

Pub. Date : 2008 Nov 6

PMID : 18855363






3 Functional Relationships(s)
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1 Basis set superposition error effects cause the apparent nonexistence of the ethene/benzenium ion complex on the MP2 potential energy surface. ethylene tryptase pseudogene 1 Homo sapiens
2 A 2008, 112, 6399) Kolboe and Svelle reported that the ethene/benzenium ion complex found by B3LYP transforms into an ethylbenzenium ion when MP2 with a large basis set is used. ethylene tryptase pseudogene 1 Homo sapiens
3 We find that the failure of MP2 to locate the ethene/benzenium ion complex is due to large basis set superposition errors. ethylene tryptase pseudogene 1 Homo sapiens