Modified neglect of differential overlap,

The modified neglect of differential overlap (MNDO) model should probably come next MNDO is like INDO except that MNDO treats the diatomic two-electron integrals more accurately. It retains all two-electron integrals involving monatomic differential overlap, and the paper to read is probably ... 

In a seminal theoretical paper, we showed that, at the Modified Neglect of Differential Overlap (MNDO) level, phenylnitrenium ions 17 as well as NH2, PH2,... 

The bicyclo[2.2.2]octane-l,4-diyl dication, 61, and its tricyclopropane derivative, 62, could not be prepared under stable ion conditions even though they were attempted under various reaction conditions. The possible existence of these carbodications was supported by Modified Neglect of Differential Overlap (MNDO) calculations. 

MNDO. Modified Neglect of Differential Overlap. A Semi-Empirical Model. 

Modified intermediate neglect of differential overlap (MINDO/3) and modified neglect of differential overlap (MNDO) methods with full geometry optimization calculate triazol[4,5-, [l,2,3]triazole to possess antiaromatic structure with C h symmetry but not 1)2,5. In contrast, the aromatic structure with 1)2,5 symmetry is found advantageous for the 2,5-dioxide derivative <1991IZV1825>. 

Dewar and Thiel (1977) reported a modified neglect of differential overlap (MNDO) method based on the NDDO formalism for the elements C, H, O, and N. With the conventions specified by NDDO for which integrals to keep, which to discard, and how to model one-electron integrals, it is possible to write the NDDO Fock matrix elements individually for... 

One semiempirical method which has been a workhorse in studies of fullerenes is the MNDO (Modified Neglect of Differential Overlap) method [4], which treats all valence electrons explicitly but within an essentially molecular... 

Meta- Position in the Substituted Benzene Ring Minimum Energy Coordinates Modified Neglect of Differential Overlap [NDDO (Neglect of Diatomic Differential Overlap) Approximation, Method]... 

Dewar and coworkers parameterized these approaches to give the modified intermediate neglect of differential overlap/3 (MINDO/3) <1975JA1285> and modified neglect of differential overlap (MNDO) <1977JA4899> methods. 

UV-PES studies of 1,2,4,6-thiatriazinyl [R2C2N3S] and 1,2,3,5-dithidiazolyl [RCN2S2] (15) radicals have also provided ionization potentials that are in good agreement with modified neglect of differential overlap (MNDO) calculations. " ... 

Table 5.18. Calculated and experimental geometries in borate polyhedra. Bond lengths and bond angles for the borate clusters shown calculated using ab initio SCF Hartree-Fock-Roothaan methods with various basis sets, and the modified electron-gas and modified neglect of differential overlap method, and compared with experimental values (see text for data sources)...

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