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|Title: ||Thermochemical analysis of core correlation and scalar relativistic effects on molecular atomization energies|
|Authors: ||MARTIN, Jan|
|Issue Date: ||2000|
|Publisher: ||AMER INST PHYSICS|
|Citation: ||Journal of chemical physics, 113(4). p. 1348-1358|
|Abstract: ||Core correlation and scalar relativistic contributions to the atomization energy of 120 first- and second-row molecules have been determined using coupled cluster and averaged coupled-pair functional methods and the MTsmall core correlation basis set. These results are used to parametrize an improved version of a previously proposed bond order scheme for estimating contributions to atomization energies. The resulting model, which requires negligible computational effort, reproduces the computed core correlation contributions with 88%-94% average accuracy (depending on the type of molecule), and the scalar relativistic contribution with 82%-89% accuracy. This permits high-accuracy thermochemical calculations at greatly reduced computational cost.|
|ISI #: ||000088144000004|
|Type: ||Journal Contribution|
|Appears in Collections: ||Research publications|
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