WebMO App computational chemistry packages allows users to build and view molecules in 3-D, visualize orbitals and symmetry elements, look up chemical information and properties from external databases, and view/submit WebMO jobs and access state-of-the-art computational chemistry programs.
WebMO is recommended for students and faculty in high school, college, and graduate school who desire mobile access to molecular structures, information, and calculations.
WebMO capabilities include:
- – Build molecules by drawing atoms and bonds in a 3-D molecular editor, or by speaking the name (e.g., “aspirin”)
- – Build molecules in 3-D
- – Import chemical structures
- – Calculate molecular orbitals, symmetry elements, vibrational modes
- – Look up molecular data from external databases
- – Can submit jobs to a WebMO server and view results
- – Runs on all smart phones and tablets running Apple iOS or Android
- – Optimize structures using VSEPR theory or molecular mechanics
- – View Huckel molecular orbitals, electron density, and electrostatic potential
- – View point group and symmetry elements of molecules
- – Lookup basic molecular information, including IUPAC and common names, stoichiometry, molar mass
- – Lookup chemical data 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 external databases (NIST, NMRShiftDB)
- – Capture high-resolution molecular images
- – Save and recall molecular structures locally
- – Export and import structures via 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 view calculations
- – View formatted tabular data extracted from output files, as well as raw output
- – Visualize geometry, partial charges, dipole moment, normal vibrational modes, molecular
- orbitals, and NMR/IR/UV-VIS spectra
