Electric Literature of C3H3NO. The fused heterocycle is formed by combining a benzene ring with a single heterocycle, or two or more single heterocycles. Compound: Oxazole, is researched, Molecular C3H3NO, CAS is 288-42-6, about Benchmarking doubles-corrected random-phase approximation methods for frequency dependent polarizabilities: Aromatic molecules calculated at the RPA, HRPA, RPA(D), HRPA(D), and SOPPA levels. Author is Joergensen, Maria W.; Sauer, Stephan P. A..
The performance of different polarization propagator methods, such as RPA, RPA(D), HRPA, HRPA(D), and SOPPA, have been tested against CC3 values for both static and dynamic polarizabilities. The test set consists of 14 (hetero-)aromatic medium-sized organic mols., mostly with a high degree of symmetry. The benchmark of the methods remarkably reveals that RPA and HRPA(D) yield results comparable with the CC3 values and that they outperform SOPPA for these mols. For a subset of the mols., a comparison could be made to exptl. values. The comparison for static polarizabilities proves that RPA and HRPA(D) as well as RPA(D) reproduce exptl. values to a satisfying precision, whereas the SOPPA method compared to these three methods appears to perform only adequately. An investigation of the performance of Sadlej’s polarized triple zeta basis set against Dunning’s aug-cc-pVTZ basis set was also carried out. It is found that in contrast to other methods, Sadlej’s basis set did not perform sufficiently compared to the larger aug-cc-pVTZ basis set for the RPA based methods. (c) 2020 American Institute of Physics.
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Reference:
Oxazolidine – Wikipedia,
Oxazolidine | C3H7NO – PubChem