Journal
JOURNAL OF CHEMICAL PHYSICS
Volume 132, Issue 22, Pages -Publisher
AIP Publishing
DOI: 10.1063/1.3451078
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Funding
- Deutsche Forschungsgemeinschaft [HA 5711/1-1]
- DOE [DE-FG02-04ER15523]
- NSF [CHE-0807194]
- Welch Foundation [C-0036]
- U.S. Department of Energy (DOE) [DE-FG02-04ER15523] Funding Source: U.S. Department of Energy (DOE)
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We present two range-separated (screened and long-range-corrected) extensions to our recent work on local hybrids of generalized gradient approximation exchange. Our screened local hybrid improves over HSE06 for thermochemistry and barrier heights. The long-range-corrected (LC) local hybrid improves over LC-omega PBE for heats of formation and nonhydrogen transfer reaction barriers but does not reach the accuracy of LC-omega PBE for hydrogen transfer barrier heights. (C) 2010 American Institute of Physics. [doi:10.1063/1.3451078]
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