. 2023 Sep 25;145(39):21408–21418. doi: 10.1021/jacs.3c06691

Table 1. NICS(−1, 0, +1) Indices for Cyclic Species 7c and 7d, as well as for p-Benzyne, Boat and Chair Cyclohexane, and Benzene.

NICS index	boat^b	chair^b	benzene^b	p-benzyne^a	7c (singlet)^a	7c (triplet)^c	7d (cyclopentyl)^a	7d (cyclobutyl)^a
+1	–1.7	–2.0	–10.2	–19.0	–10.9	–11.1	–9.8	–11.6
0	–2.4	–2.0	–8.2	–28.6	–11.5	–10.8	–5.5	–1.2
–1	–3.1	–2.0	–10.2	–19.0	–10.9	–11.1	–9.8	–11.6

BS-UB3LYP/6-311++G**.

B3LYP/6-311++G**.

UB3LYP/6-311++G**.