截取部分原文如下:
For the NICS calculations, the B3LYP with gauge-including atomic orbital (GIAO) method has been more often selected than the HF-GIAO method or other methods. However, in our previous study, we compared the experimental 1H NMR chemical shifts of planar dehydro[4n]annulenes, i.e., 3D16A, 3D20A, and 3D24A, having olefinic protons inside the ring , with the calculated values from the GIAO-HF and GIAO-B3LYP methods, and found that the GIAO-HF method gave more realistic predictions of the NMR properties of these dehydroannulenes.