Effects of basis set and electron correlation on the calculated interaction energies of hydrogen bonding complexes: MP2/cc-pV5Z calculations of H2O–MeOH, H2O–Me2O, H2O–H2CO, MeOH–MeOH, and HCOOH–HCOOH complexes

The MP2 intermolecular interaction energies of the title complexes were calculated with the Dunning’s correlation consistent basis sets (cc-pVXZ, X=D, T, Q, and 5) and the interaction energies at the basis set limit were estimated. The second-order Mo/ller–Plesset (MP2) interaction energies greatly...

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Veröffentlicht in:	The Journal of chemical physics 1999-06, Vol.110 (24), p.11906-11910
Hauptverfasser:	Tsuzuki, Seiji, Uchimaru, Tadafumi, Matsumura, Kazunari, Mikami, Masuhiro, Tanabe, Kazutoshi
Format:	Artikel
Sprache:	eng
Online-Zugang:	Volltext
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