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Cartesian AOs, 188 ionic structures in, 188 perfect pairing wave function, 188 statistics, 189 C3H5 allyl radical, 125 correlation energy, 126 HLSPs, 128 MCVB wave function, 126 SCVB wave function and corresponding orbitals, 132 small basis, 128 standard tableaux functions, 126 symmetry of standard tableaux functions, 126 transformation to HLSPs, 129 normalization and, 131 C3H6 6-31G, 218 change in geometry on dissociation, 220 curve crossing on dissociation, 219 hybrid orbital in, 223 reaction barrier and avoided curve crossing, 219 STO3G, 225 triplettriplet coupling of tableaux, 222 C4H4 electronic structure and equilibrium geometry, 208 C6H6, 197 6-31G, 205 bonding in distorted benzene, 209 electronic structure and equilibrium geometry, 206 235 Index Page 253 236 C6H6 (cont.
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