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A Statistical Study of Density and Packing Variations among Crystalline Isomers

✍ Scribed by Jack D. Dunitz; Giuseppe Filippini; Angelo Gavezzotti

Publisher
Elsevier Science
Year
2000
Tongue
French
Weight
137 KB
Volume
56
Category
Article
ISSN
0040-4020

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πŸ“œ SIMILAR VOLUMES

Density functional based vibrational stu
Density functional based vibrational study of conformational isomers: Molecular rearrangement of benzofuroxan
✍ Guntram Rauhut; Andrzej A. Jarzecki; Peter Pulay πŸ“‚ Article πŸ“… 1997 πŸ› John Wiley and Sons 🌐 English βš– 242 KB πŸ‘ 2 views

The molecular rearrangement of benzofuroxan was studied by comparing calculated and experimental IR spectra, the latter taken before and Ž . during the reaction. All calculations were performed at the B3-LYPr6᎐31G d density functional level with a further refinement of the computed force constants Ž