Conformational comparison of urea and thiourea near the CCSD(T) complete basis set limit

• Published in: International journal of quantum chemistry Vol. 123; no. 8
• Main Authors: Barlow, Kayleigh R., Tschumper, Gregory S.
• Format: Journal Article
• Language: English
• Published: Hoboken, USA John Wiley & Sons, Inc 15.04.2023; Wiley Subscription Services, Inc
• Subjects: CCSD(T); Chemistry; complete basis set (CBS) limit; Completeness; conformational energetics; Correlation; Physical chemistry; Quantum physics; Saddle points; thiourea (SC(NH2)2); Thioureas; urea (OC(NH2)2); Ureas

The global minima of urea and thiourea were characterized along with other low‐lying stationary points. Each structure was optimized with the CCSD(T) method and triple‐ζ correlation consistent basis sets followed by harmonic vibrational frequency computations. Relative energies evaluated near the co...