Energies of the various structures in different basis sets

                   

                                                                             Energies, hartrees (relative, kcal/mol)
basis sets                                           Trans                                    Apical                                     Edge
calculation//optimization
STO-3G//STO-3G              -278.8637 (0.0)        -278.8491 (9.2)         -278.8171 (29.2)
4-31G//4-31G                -282.0772 (0.0)        -282.0641 (8.2)         -282.0359 (25.9) 
6-31G//4-31G                -282.3300 (0.0)        -282.3176 (7.8)         -282.2901 (25.0) 
6-31+G//4-31G               -282.3348 (0.0)        -282.3225 (7.8)         -282.2946 (25.3)
6-31++G//4-31G              -282.3376 (0.0)        -282.3247 (8.1)         -282.2966 (25.7)
6-31G*//4-31G               -282.4148 (0.0)        -282.4007 (8.8)         -282.3728 (26.3)

Energies, hartrees (relative, kcal/mol)

basis sets Trans Apical Edge calculation//optimization