这些数据涵盖了 Rα 振动平均结构的 r0 几何结构、单取代的 13C 和 18O 同位素，以及 29Si 和 30Si 的转振动数据。高斯 16 由 SPECTRO 生成，与研究分子的 F12-TcCR 相对应，用于获取 B3LYP/aug-cc-pVTZ 非谐振动频率和双谐振动强度。以下是 C(O)OC 和它的等效 Si(O)OSi（Cs）的内部对称坐标；在硅...
90-100.）中提到用CCSD(T)/aug-cc-pVDZ-DK 这种方法能够计算数百个原子，但是aug-cc-pVDZ-DK这个...
cc-pVTZ - Triple-zeta cc-pVQZ - Quadruple-zeta cc-pV5Z - Quintuple-zeta, etc. aug-cc-pVDZ, etc. - Augmented versions of the preceding basis sets with added diffuse functions For third-row atoms, additional functions are necessary; these are the cc-pV(N+d)Z basis sets. Even larg...
where PP and DK stand for pseudopotential and Douglas-Kroll, respectively.These basis sets can be ...
The cc-pVTZ basis set was used for all atoms. Frequency computations were also carried out at the same level of theory as for the optimization to check the nature of the stationary points. The molecular and spectroscopic parameters of the cyanoacetylenes were computed. An analysis of these ...
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