WebMO
By WebMO, LLC
WebMO allows customers to construct and consider molecules in 3-D, visualize orbitals and symmetry parts, lookup chemical information and properties from external databases, and entry state-of-the-art computational chemistry programs.
WebMO is beneficial for faculty students and college in highschool, school, and graduate faculty who need cell access to molecular structures, data, and calculations.
WebMO capabilities include:
- Build molecules by drawing atoms and bonds in a 3-D molecular editor, or by talking the name (e.g., “aspirin”)
- Optimize structures using VSEPR theory or molecular mechanics
- View Huckel molecular orbitals, electron density, and electrostatic potential
- View level group and symmetry elements of molecules
- Lookup primary molecular info, together with IUPAC and customary names, stoichiometry, molar mass
- Lookup chemical knowledge from PubChem and ChemSpider
- Lookup experimental and predicted molecular properties from external databases (NIST, Sigma-Aldrich)
- Lookup IR, UV-VIS, NMR, and mass spectra from exterior databases (NIST, NMRShiftDB)
- Capture high-resolution molecular images
- Save and recall molecular constructions locally
- Export and import constructions by way of email
WebMO is also a front-end to WebMO servers (version 16 and higher):
- Supports Gaussian, GAMESS, Molpro, MOPAC, NWChem, ORCA, PQS, PSI, Quantum Espresso, VASP, Q-Chem, and Tinker computational chemistry programs
- Submit, monitor, and consider calculations
- View formatted tabular knowledge extracted from output recordsdata, in addition to raw output
- Visualize geometry, partial charges, dipole second, normal vibrational modes, molecular orbitals, and NMR/IR/UV-VIS spectra
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