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http://hdl.handle.net/1942/4434
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DC Field | Value | Language |
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dc.contributor.author | MARTIN, Jan | - |
dc.contributor.author | Taylor, P.R. | - |
dc.date.accessioned | 2007-12-20T15:49:21Z | - |
dc.date.available | 2007-12-20T15:49:21Z | - |
dc.date.issued | 1997 | - |
dc.identifier.citation | Journal of chemical physics, 106(20). p. 8620-8623 | - |
dc.identifier.uri | http://hdl.handle.net/1942/4434 | - |
dc.description.abstract | Successive coupled-cluster [CCSD(T)] calculations in basis sets of spdf, spdfg, and spdfgh quality, combined with separate Schwartz-type extrapolations A+B/(l+1/2) of the self-consistent field (SCF) and correlation energies, permit the calculations of molecular total atomization energies (TAEs) with a mean absolute error of as low as 0.12 kcal/mol. For the largest molecule treated, C2H4, we find D0=532.0 kcal/mol, in perfect agreement with experiment. The aug-cc-pV5Z basis set recovers on average about 99% of the valence correlation contribution to the TAE, and essentially the entire SCF contribution. | - |
dc.language.iso | en | - |
dc.title | Benchmark quality total atomization energies of small polyatomic molecules | - |
dc.type | Journal Contribution | - |
dc.identifier.epage | 8623 | - |
dc.identifier.issue | 20 | - |
dc.identifier.spage | 8620 | - |
dc.identifier.volume | 106 | - |
dc.bibliographicCitation.oldjcat | - | |
dc.identifier.doi | 10.1063/1.473918 | - |
item.fullcitation | MARTIN, Jan & Taylor, P.R. (1997) Benchmark quality total atomization energies of small polyatomic molecules. In: Journal of chemical physics, 106(20). p. 8620-8623. | - |
item.accessRights | Closed Access | - |
item.contributor | MARTIN, Jan | - |
item.contributor | Taylor, P.R. | - |
item.fulltext | No Fulltext | - |
Appears in Collections: | Research publications |
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