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Theoretical Study of the Mechanism of the Addition of Diazomethane to Ethylene and Formaldehyde. Comparison of Conventional ab Initio and Density Functional Methods

✍ Scribed by Branchadell, Vicenç; Muray, Elena; Oliva, Antonio; Ortuño, Rosa M.; Rodríguez-García, Cristóbal


Book ID
126439794
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
109 KB
Volume
102
Category
Article
ISSN
1089-5639

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Ab initio and density functional theory
✍ Branko S. Jursic 📂 Article 📅 1996 🏛 Elsevier Science 🌐 English ⚖ 384 KB

The HF, MP2, QCISD(T), G1, G2, and G2MP2 ab initio and twenty-two density functional theory (DFT) methods were used to perform the computational studies of the syn-and cis-diazene transformation into trans-diazene. In all calculations the Gaussian type 6-311 + G(2d,2p) basis set was used. The DFT co