Application of RESP charges to calculation of conformational energies , hydrogen bond energies, and free energies f solvation Studies the application of restrained electrostatic potential fit charge model (two-stage RESP) to conformational analysis and the calculation of intermole... W Cornell,P Ciepla...
(1993) Application of RESP charges to calculate conformational energies, hydrogen-bond energies, and free-energies of solvation. J. Am. Chem. Soc., 115, 9620-9631.Cornell WD, Cieplak P, Bayly CI, Kollmann PA (1993) Application of RESP charges to calculate conformational ener- gies, ...
A computationally efficient method for calculating CH and CX (X = F, Cl, and Br) bond dissociation energies in haloalkanes has been developed by determining correction factors to MP2/cc-pVtz energies. Corrections for basis set effects were determined by the difference in bond dissociation energie...
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More detailed calculations are needed to find not only energy differences at fixed bond lengths, but also electron energy levels for both bond lengths corresponding ground and first excited states of the molecule. Then experimental term should be compared with difference between energies calculated for...