Accuracy in ab initio reaction-energy computations. 1. Compounds of first-row elements

Autor:	Carl S. Ewig, B. Andes Hess, Vladimir Kellö, John R. Van Wazer
Rok vydání:	1990
Předmět:	Standard enthalpy of reaction Electronic correlation Chemistry Enthalpy General Engineering Ab initio Physical chemistry Molecule Electron Physical and Theoretical Chemistry Molecular physics Basis set Standard enthalpy of formation
Zdroj:	The Journal of Physical Chemistry. 94:5694-5710
ISSN:	1541-5740 0022-3654
DOI:	10.1021/j100378a019
Popis:	Ab initio enthalpy computations were carried out for over 40 gas-phase diamagnetic molecules (including 18 hydrocarbons). All employed optimized geometries, basis sets ranging from 4-31G to 6-311++G(2df,2pd), and a series of electron-correlation approximations (MP2, MP3, MP4SDQ, and MP4SDTQ, as well as CCD, CCSD, CCSD+T(CCSD), and several CCSDT versions). The energies of forming the various molecules from the nuclei and electrons at 0 K with no nuclear motion were calculated from experimental data and compared with the various ab initio values. The percentage difference between these experimental and ab initio values without correlation was found to be characteristic of each molecule regardless of the size of the basis set
Databáze:	OpenAIRE
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