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Reply to “comments on: hydrate dissociation enthalpy and guest size”

✍ Scribed by E.Dendy Sloan Jr.; Fouad Fleyfel


Publisher
Elsevier Science
Year
1994
Tongue
English
Weight
185 KB
Volume
96
Category
Article
ISSN
0378-3812

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Reply to comment on “A MRCI PS and CASSC
✍ I. Garcia Cuesta; A. Sánchez de Merás; I. Nebot Gil 📂 Article 📅 1993 🏛 Elsevier Science 🌐 English ⚖ 235 KB

To compute the dissociation energy of MgO, the relationship amoog the size of the active space in CASSCF wavefunctions, the computed De and the continuity of aE/ar is studied. Basis set influence is also considered Finally, it is concluded that the dissociation energy of MgO referred to ground state