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HF-ClF: minima on the 4-31G and 4-31G* energy hypersurfaces and thermodynamics of formation

✍ Scribed by P. Hobza; M.M. Szczȩśniak; Z. Latajka

Publisher
Elsevier Science
Year
1981
Tongue
English
Weight
297 KB
Volume
82
Category
Article
ISSN
0009-2614

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Three statronary points on the SCF 4-31G energy hypersurface of HF-HCI were e\arnined. Two of them are real rnuurna mrrespondmg to HF HCl and HCI HF quasthnear structures. The thud one, a cychc structure, 1s a saddle pomt. The role of the basts-set superposttron error and of drspersron energy 1s dts

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## Abstract The effects of solvation on the conformations and energies of alanine dipeptide (AD) have been studied by __ab initio__ calculations up to MP2/cc‐pVTZ//MP2/6‐31G\*\*, utilizing the polarizable continuum model (PCM) to mimic solvation effects. The energy surfaces in the gas phase, ether,