Chemical Physics Letters, Vol.433, No.1-3, 216-220, 2006
Modified tight-binding model for fast and accurate estimation of thermochemistry and molecular structure. Parameters and results for hydrocarbons
reported. The MTB values for heats of formation are surprisingly close to the experimental data. The mean absolute error (MAE) of 2.4 kcal/mol is considerably smaller than that of B3LYP and MAEs of the standard semiempirical calculations. The MTB method provides accurate molecular geometries; MAEs of the calculated bond lengths and bond angles are 0.011 angstrom and 1.6 degrees, respectively. Also, activation barriers and vibrational frequencies are well reproduced. The scheme is very promising for atomic simulations of carbon nanostructures and hydrocarbon systems. (c) 2006 Elsevier B.V. All rights reserved.