Abstract
Relative stability between manganese hydroxide (H2O)2(OH)4Mn(IV)OH (1) and manganese oxo (H2O)3(OH)3Mn(IV)O (2) species were investigated by coupled cluster (CC) SD and SD(T), DMRG CASCI, CASSCF, CASPT2 and CASDFT methods. The DMRG CASCI and DMRG CASSCF based on thirteen active orbitals and thirteen active electrons {13, 13} CAS space indicted the greater stability of 2 than 1. On the other hand, the relative stability between 1 and 2 was reversed by UCC SD, DLPNO-UCC SD, CASPT2 and CAS-DFT, indicating an important role of dynamical electron correlation corrections. Implications of present results are discussed to elucidate scope and applicability of hybrid DFT (HDFT) methods for 1 and 2.
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