MP2, MP3 and MP4 versus DFT-B3LYP energi
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Hassan M. Badawi
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Article
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2008
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Elsevier Science
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English
β 231 KB
The structures of carbamoyl azide and ketene were investigated by the Density Functional B3LYP level of theory and ab initio second-, third-and fourth-order MΓΈller-Plesset MP2, MP3 and MP4 calculations with the 6-311G \*\* and/or the 6-311+G \*\* basis sets. The amino NH 2 group of both molecules wa