Web-enhanced Table 1. Computed AIM, ELF and NICS Properties for 1-3, 5 and 6.
Coordinatesa Overall
Charge		 BCPC1-C9
(r1-9, Δr)b		 ELF(r), V(C1,C9)c ELF isosurfaced NICS(rcp)e Digital Repositoryf
+1 No (2.127, 0.023) No basin -11.5 6-31G(d,p) aug-cc-pVTZ
0 Yes (1.712, 0.014) 0.852 -5.5 6-31G(d,p) aug-cc-pVTZ
+1 - - k
k 		-10.9 6-31G(d,p) aug-cc-pVTZ
+1 No (1.690, 0.035) 0.776 k
k 		-11.3 6-31G(d,p) aug-cc-pVTZ
+1 Yesg(1.745, 0.065) 0.879 -9.8 6-31G(d,p) aug-cc-pVTZ
+1 Yes (1.642, 0.060) 0.824 -10.9 6-31G(d,p) aug-cc-pVTZ
0 Yes (1.756, 0.017) 0.732 -14.5 6-31G(d,p) aug-cc-pVTZ
0 No (1.813, 0.026) 0.674 -14.4 6-31G(d,p) aug-cc-pVTZ
0 No (1.780, 0.031) 0.706 -14.2 6-31G(d,p) aug-cc-pVTZ
-1 Yes (1.687, 0.013) 0.860 -13.3 6-31G(d,p) aug-cc-pVTZ
-1 Yesh (1.645, 0.039) 0.879 -8.5 6-31G(d,p) aug-cc-pVTZ
+1 Yes (1.900, 0.031) 0.668 -12.8 6-31G(d,p) aug-cc-pVTZ
+1 No (2.278, 0.031) No basin -12.0 6-31G(d,p) aug-cc-pVTZ
0 Yes (1.850, 0.028) 0.724 -14.7 6-31G(d,p) aug-cc-pVTZ
0 Yes (1.973, 0.023) No basin -14.2 6-31G(d,p) aug-cc-pVTZ
+2 No (2.124, 0.019) No basin k
k 		-15.8 6-31G(d,p) aug-cc-pVTZ
0 Yes (1.805, 0.010) 0.769 -16.4 6-31G(d,p) aug-cc-pVTZ
1 C1-Z: 1.889 0.731i n/a 6-31G(d,p) aug-cc-pVTZ
0 C1-Z: 1.807 0.822j n/a 6-31G(d,p) auc-cc-pVTZ

aThe bonds shown for each system are generated automatically, and are not related to the presence of a BCP. The position of RCPs is indicated with a He atom. b6-31G(d,p) values cThe all-electron ELF(r) threshold at which the disynaptic basin in the C1-C9 region vanishes to a point. The basins for all the more conventional bonds vanish an an ELF value of ~0.94. dThe all-electron ELF(r) isosurface at which the disynaptic basin in the C1-C9 region first separates (bifurcates). eNICS (B3LYP/6031G(d,p) ) determined at the ring critical point.fDigital repository entries contain full details of each calculation, including the WFN and FCHK files needed for AIM/ELF analyses. gThe RCP is split into two RCP and one CCP. h The C1-C9 BCP has a path to a second BCP connecting it to X. i Trisynaptic basin V(CCC). V(C=C) remains until 0.952. j Disynaptic V(BC) basin. V(C=C) remains until 0.940. k The π-electron ELF(r) isosurface