Which Ab Initio Wave Function Methods Are Adequate for Quantitative Calculations of the Energies of Biradicals? The Performance of Coupled-Cluster and Multi-Reference Methods Along a Single-Bond Dissociation Coordinate

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Bibliographic Details
Published inJournal of chemical theory and computation Vol. 9; no. 1
Main Authors Yang, Ke R., Jalan, Amrit, Green, William H., Truhlar, Donald G.
Format Journal Article
LanguageEnglish
Published United States American Chemical Society 08.01.2013
Subjects
biofuels (including algae and biomass), hydrogen and fuel cells, combustion, carbon capture
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Bibliography:USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
SC0001198
ISSN:1549-9618
1549-9626
DOI:10.1021/ct3009528