Using Gaussian98 #b3pw91/6-311g(d) scf=direct fopt Optimized Structure 0.000000 2.270636 0.000000 1.966429 -1.135318 0.000000 -1.966429 -1.135318 0.000000 Distance matrix (angstroms): 1 2 3 1 Ca 0.000000 2 Ca 3.932991 0.000000 3 Ca 3.933709 3.933709 0.000000 SCF Done: E(RB+HF-PW91) = -2032.55364841 E(3 atoms of Calcium) = -2032.529348 Binding Energy = 0.6612 ev (0.2204 ev/atom) Single Point Energy Calculation b3pw91/6-311+g(df) 34.5 minutes -2032.55387827 B.E. = 0.221704696