Journal
CRYSTENGCOMM
Volume 8, Issue 5, Pages 364-371Publisher
ROYAL SOC CHEMISTRY
DOI: 10.1039/b603150c
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MOF-5 is by far the most relevant member of the new class of metal - organic framework materials and has been adopted as a case study to show that reliable ab initio prediction of materials properties of complex systems can be obtained by means of a solid state computational tool like the CRYSTAL code. Structure, electronic properties and vibrational frequencies of MOF-5 computed at the B3LYP level of theory are reported and discussed. Animations representing MOF- 5 vibrations are available at the web site: www. crystal. unito. it/ vibs/ mof5.
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