Hydrogen Bonding—New Insights

Intramolecular hydrogen bonds. Methodologies and strategies for their strength evaluation

G Buemi

文献索引：Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, , p. 329,333; engl. Ausg. S. 269, 272

全文：HTML全文

被引用次数: 24

摘要

... Neglect of Differential Overlap) was mainly used in its spectroscopic version (INDO/S) for predicting ... bases: (a) the 6-31G**, which includes polarization functions, and 6-311þþG(d,p) (Ref. ... basis set [132–134], which can be augmented with diffuse function inclusion (aug-cc-pVDZ ...