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. 2017 Nov 15;2(11):7929–7935. doi: 10.1021/acsomega.7b00874

Table 1. HOMA and NICS(1) Values of 111 Optimized at the M06-2X/6-311++G(d,p) Level of Theory.

compound HOMA value NICS(1)
1 0.927 –9.72
2 0.929 –9.62
3 0.994 –10.46
4 0.998 –10.76
5 0.953 –10.26
6 0.957 –10.05
7 0.990 –10.31
8 0.993 –10.32
9 0.981 –9.97
10 0.960 –10.34
11 0.991 –10.71