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Identifying and Analyzing Intermolecular Bonding Interactions in van der Waals Molecules †

✍ Scribed by Bone, Richard G. A.; Bader, Richard F. W.

Book ID
120037856
Publisher
American Chemical Society
Year
1996
Tongue
English
Weight
897 KB
Volume
100
Category
Article
ISSN
0022-3654

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Formation of hydrogen-bonded van der waals molecules: applicability of 3–21G intermolecular interaction energies
✍ Pavel Hobza; Rudolf Zahradník 📂 Article 📅 1981 🏛 Elsevier Science 🌐 English ⚖ 406 KB

The 3-21G basis set was applied to the following Hbonded complexes (HF)z, (H20)2, (HCl), , I-I&I \*-RF, OCO -HF, HCN--HF, HCI---HF, HF --HCI. The optimized geometries agree well with the 4-316; ones The respective 3-ZIG interactIon energies (3 E) are larger than the 4-3J.G ones, but the differences