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A Window into Computational Chemistry
Electronic Structure Models
Performance of Electronic Structure Models
4 other sections not shown
acetonitrile activation energies appear atoms basis functions basis set bond lengths Build menu Claisen rearrangement click inside Click on OK Click on Save color Conformer Search correlated models including cyclooctene cyclopentadiene default Delete density functional models dialog box dialog by clicking dipole Display Surface entry builder equilibrium geometries ethyl formate ethylene Exit the builder exit the dialog experimental File menu geometry Geometry menu Geometry Optimization Hartree-Fock models Hessian HOMO hydrogen including local density isodesmic reactions isosurface kcal/mol large basis sets level of calculation Lists dialog LUMO main-group elements menu bar methods MNDO Model menu module molecular mechanics molecular orbital molecules Move the cursor Multiplicity output parameterized performance Properties reactant reaction coordinate ring rotation Save to exit screen semi-empirical semi-empirical models Setup Display Help Setup menu space-filling model Spartan specify Submit the job text box tion total number transition metals transition state geometries unfilled valences valence Vibration Wavefunction