Viewing Results
WebMO parses output files and displays computed quantities in a web browser:
- Viewing Job Results: Job results are formatted for a web browser
Numerical Results
Numerical results ore organized in collapsible tables:
- Calculated Quantities: Computed values are organized in tabular form
Visual Results
Interactive graphical views are provided for many computed quantities:
- Molecular Geometry: Molecular geometry can be viewed in 3-D
- Dipole Moment and Partial Charges: Dipole moment and particual charges can be viewed in 3-D
- Normal Modes: Normal modes can be viewed as vectors or animationsm in 3-D
- Spectra: NMR, IR, and UV-VIS spectra can be viewed as graphs
- Molecular Orbitals (Pro): Molecular orbitals and ESP surfaces can be viewed in 3-D
- NBO's and NTO's (Pro): Natural Bonding Orbitals (NBO's) and Natural Transition Orbitals (NTO's) can be viewed in 3-D
- Coordinate Scans (Pro): Coordinate scans can be viewed in 1-D or 2-D
Text Results
WebMO provides direct access to computational engine output files:
- Raw Output: Main output files can be viewed during or after a calculation
- Output Files (Pro): All output files can be viewed after a calculation
Exporting Results
WebMO exports results to other programs:
- Exporting Images: Molecular or MO images can be captured
- Exporting Molecules: Molecular structure can be exported in a variety of formats