Table 4. CI Coefficients of Leading Configurations (C_i ≥ 0.07) in a 30-in-30 Full CI Expansion for the Different Structures Involved in the Topology Interconversions of [28]Hexaphyrin^a.

28H		28F		28M1A		28M1B		28M
0.895	222||000	0.900	222||000	0.845	222||000	0.842	222||000	0.849	222||000
0.120	121||110	0.082	121||110	0.224	211||110	0.226	211||110	0.211	211||110
0.112	211||101	0.077	211||101	0.123	202||200	0.138	212||100	0.122	221||010
0.081	112||011	0.074	112||000	0.123	212||010	0.131	221||010	0.120	212||100
0.074	212||010			0.122	221||100	0.096	220||200	0.101	220||200
				0.107	220||020	0.085	202||200	0.090	202||020
				0.071	112||101	0.082	202||020
						0.079	220||020

28TS1A		28TS1B		28TS2A		28TS2B		28TS3
0.904	222||000	0.900	222||000	0.849	222||000	0.849	222||000	0.902	222||000
0.101	211||110	0.110	211||110	0.217	211||110	0.215	211||110
0.077	220||200	0.084	220||200	0.113	221||010	0.121	221||010
				0.112	212||100	0.120	212||100
				0.101	220||200	0.099	220||200
				0.088	202||020	0.088	202||020
				0.077	202||200	0.075	202||200
				0.072	220||020

^aDeterminants are represented by the occupation vector of the frontier orbitals: occupied and virtual orbitals are separated by a double vertical line ||.