High-level ab initio calculations with large basis sets are reported for dichloroethyne, ClCCCl. Based on CCSD(T)/cc-pVQZ results, an empirically corrected theoretical equilibrium geometry is derived: re(CC) = 1.2025(6) A and re(CCl) = 1.635(5) A. Correlated harmonic (CCSD(T)/cc-pVQZ) and anharmonic
Thermal, spectroscopic, and ab initio structural characterization of carprofen polymorphs
β Scribed by Giovanna Bruni; Fabia Gozzo; Doretta Capsoni; Marcella Bini; Piero Macchi; Petra Simoncic; Vittorio Berbenni; Chiara Milanese; Alessandro Girella; Stefania Ferrari; Amedeo Marini
- Publisher
- John Wiley and Sons
- Year
- 2011
- Tongue
- English
- Weight
- 600 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0022-3549
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