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A Hartree-Fock SCF calculation of the activation energies for two SN2 reactions

✍ Scribed by A.J. Duke; R.F.W. Bader

Publisher: Elsevier Science
Year: 1971
Tongue: English
Weight: 586 KB
Volume: 10
Category: Article
ISSN: 0009-2614
DOI: 10.1016/0009-2614(71)87053-7

No coin nor oath required. For personal study only.

✦ Synopsis

Roothaan Hattree-Fock SCF uiculations for pointson the F-+ CHsF and CN-f CH3F minimum potential energy surfaces are report&. Considerable owe has been taken in the choice of basis sets used to desat%e these systems, _.

'. basis set {of above double zeta quality) was used for * Our currett proglam is 14% faster than the one used here,

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