WebMO Molecule Editor 2.2.1

WebMO, LLC – Freeware – iOS
z 37 głosów

Najnowsza wersja
2.2.1 Sejf do zainstalowania

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WebMO offers users the ability to create and visualize molecules in a three-dimensional format, explore orbitals and symmetry elements, retrieve chemical information and properties from external databases, as well as utilize advanced computational chemistry tools.

Intended for students and educators at high school, college, and graduate levels seeking convenient access to molecular structures, data, and computations, WebMO provides a range of functionalities:

<ul>
	<li>Build molecules through manual 3-D drawing or speech recognition input</li>
	<li>Optimize structures using VSEPR theory or molecular mechanics</li>
	<li>Visualize Huckel molecular orbitals, electron density, and electrostatic potential</li>
	<li>Examine molecular vibrations, point group symmetry, and elements</li>
	<li>Retrieve essential molecular details like IUPAC names, stoichiometry, and molar mass</li>
	<li>Access chemical data from PubChem and ChemSpider databases</li>
	<li>Review molecular properties sourced from databases such as NIST and Sigma-Aldrich</li>
	<li>Access IR, UV-VIS, NMR, and mass spectra from databases like NIST and SDBS</li>
	<li>Generate high-resolution molecular images</li>
	<li>Save and retrieve molecular structures locally</li>
	<li>Email export and import capabilities for structures</li>
</ul>

In addition to these features, WebMO acts as an interface to WebMO servers (version 14 and above) for:

<ul>
	<li>Support for reputable computational chemistry programs including Gaussian, GAMESS, Molpro, MOPAC, NWChem, ORCA, PQS, PSI, Quantum Espresso, VASP, Q-Chem, and Tinker</li>
	<li>Submission, monitoring, and visualization of calculations</li>
	<li>Data extraction in formatted tables or raw output from computation results</li>
	<li>Visualization tools for geometry, partial charges, dipole moment, vibrational modes, molecular orbitals, as well as NMR/IR/UV-VIS spectra</li>
</ul>

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