Theoretical Insights into the Nature of Halogen Bonding in Prereactive Complexes
Benchmark quality geometries and interaction energies for the prereactive halogen-bonded complexes of dihalogens and ammonia, including hypothetical astatine containing dihalogens, have been produced via explicitly correlated coupled cluster methods. The application of local electron correlation par...
| Main Authors: | , |
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| Format: | Online |
| Language: | English |
| Published: |
WILEY-VCH Verlag
2013
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| Online Access: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3790957/ |