Small basis sets for calculations of barrier heights, energies of reaction, electron affinities, geometries, and dipole moments

Author： Lynch Benjamin J.

Publisher： Springer Publishing Company

ISSN： 1432-881X

Source： Theoretical Chemistry Accounts, Vol.111, Iss.2-6, 2004-03, pp. : 335-344

Disclaimer: Any content in publications that violate the sovereignty, the constitution or regulations of the PRC is not accepted or approved by CNPIEC.

Previous Menu Next

Abstract

Related content

Electron Energies, Dipole Electric Moments, and Distribution of the Laurdan Molecule over the Conformation States of Methyl Groups

By Brozis M. Tomin V.I. Heldt J.

Journal of Applied Spectroscopy, Vol. 69, Iss. 5, 2002-09 ,pp. : 679-682

Springer Publishing Company

Access to resources Recommend Favorite

Performance of theoretical methods and basis sets on the molecular structure, atomisation and ionisation energies, electron affinity, and vibrational spectrum of silylene

By Kinoo Farheen Ramasami Ponnadurai

Silicon Chemistry, Vol. 3, Iss. 5, 2007-04 ,pp. : 251-257

Springer Publishing Company

Access to resources Recommend Favorite

Importance of electron correlation effects and basis set superposition error in calculations of interaction energies and interaction-induced electric properties in hydrogen-bonded complexes: a model study

By Baranowska Angelika Fernández Berta Sadlej Andrzej

Theoretical Chemistry Accounts, Vol. 128, Iss. 4-6, 2011-03 ,pp. : 555-561

Springer Publishing Company

Access to resources Recommend Favorite

A scheme for the economical use of numerical basis sets in calculations with SIESTA

By Zhang R. Q.

Theoretical Chemistry Accounts, Vol. 112, Iss. 3, 2004-07 ,pp. : 158-162

Springer Publishing Company

Access to resources Recommend Favorite