各位老师们，我用“金”级别的SAPT2+(3)δMP2/aug-cc-pVTZ做EDA，其中有一个片段是0，2，我也在...
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, ...
计算结果表明:利用LanL2DZ得到的Cu+氯络合物的分馏结果103 lnβ65-63比应用其他方法计算的结果偏大;而基于LanL2DZ基组计算Cu2+络合物的结果比aug-cc-pVTZ基组偏小.利用赝势基组LanL2DZ计算铜同位素分馏和实验结果偏差比较大,可能的原因是基于赝势基组LanL2DZ对上述络合物开展结构优化时,键长值比实验值偏大所致.因此...
http://muchong.com/bbs/viewthread.php?tid=3341282 和这个帖子 http://muchong.com/bbs/viewthread....
Supporting information 1 for aug-cc-pVTZ-J basis sets for Electron Paramagnetic Resonance Hyperfine Coupling Constants . First Transition Row Metals This will be the abstractHedeg, Erik Donovan