As the aug‐cc‐pVTZ‐J basis set is significantly smaller, CCSD(T)/aug‐cc‐pVTZ‐J calculations allow in combination with affordable DFT/pcS‐n complete basis set calculations the prediction of nuclear shieldings at the CCSD(T) level of nearly similar accuracy as those, ...
for B3LYP/cc-pVTZ. Can the values provided in the manuscript by this functional and basis set ...
底函數( complete basis set, CBS )時,QZ 與CBS 所得結果的差值在2 kcal/mol 以內。故我們以理論方法CCSD(T) 搭配基底函數 aug-cc-pVTZ 做結構最佳化後所得的結構來作CCSD(T)/aug-cc-pVQZ 單點能量計算而得到線性、彎曲解離路徑上的相對能量做為本研究中 ...
The use of an augmented triple zeta basis set at the QCISD level results in an rms difference of only 8.4 km mol(-1) for the fluoro- and chloromethane PNNL intensities, whereas a comparison of these with results at the QCISD/cc-pVTZ level produces an error twice as large, 16.2 km mol...
The use of an augmented triple zeta basis set at the QCISD level results in an rms difference of only 8.4 km mol-1 for the fluoro- and chloromethane PNNL intensities, whereas a comparison of these with results at the QCISD/cc-pVTZ level produces an error twice as large, 16.2 km mol-1...