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1 in the optimized structures were 80.9 (80.4), 142.5 (143.3), and 81.6 (81.2) for titanium(II), 86.2 (86.1), 146.4 (146.9), and 85.4 (85.6) for vanadium(II), and 75.8 (76.2), 142.9 (143.3), and 82.9 (82.2) for manganese(II), respectively. The difference in bond length is from 0.04 to 0.07 Å, the difference in bond angle is less than 1°, and the difference in dihedral angle is less than 3°. The dynamical correlation estimated by the MP2 calculation has no significant effect on the pentagonal bipyramid with the distorted equatorial plane as described in the text (vide infra).
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