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class="vector-toc-numb">5</span> <span>External links</span> </div> </a> <ul id="toc-External_links-sublist" class="vector-toc-list"> </ul> </li> </ul> </div> </div> </nav> </div> </div> <div class="mw-content-container"> <main id="content" class="mw-body"> <header class="mw-body-header vector-page-titlebar"> <nav aria-label="Contents" class="vector-toc-landmark"> <div id="vector-page-titlebar-toc" class="vector-dropdown vector-page-titlebar-toc vector-button-flush-left" > <input type="checkbox" id="vector-page-titlebar-toc-checkbox" role="button" aria-haspopup="true" data-event-name="ui.dropdown-vector-page-titlebar-toc" class="vector-dropdown-checkbox " aria-label="Toggle the table of contents" > <label id="vector-page-titlebar-toc-label" for="vector-page-titlebar-toc-checkbox" class="vector-dropdown-label cdx-button cdx-button--fake-button cdx-button--fake-button--enabled cdx-button--weight-quiet cdx-button--icon-only " aria-hidden="true" ><span class="vector-icon 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</div> </div> <div id="bodyContent" class="vector-body" aria-labelledby="firstHeading" data-mw-ve-target-container> <div class="vector-body-before-content"> <div class="mw-indicators"> </div> <div id="siteSub" class="noprint">From Wikipedia, the free encyclopedia</div> </div> <div id="contentSub"><div id="mw-content-subtitle"></div></div> <div id="mw-content-text" class="mw-body-content"><div class="mw-content-ltr mw-parser-output" lang="en" dir="ltr"><div class="shortdescription nomobile noexcerpt noprint searchaux" style="display:none">Crystallography and inorganic chemistry software</div> <style data-mw-deduplicate="TemplateStyles:r1257001546">.mw-parser-output .infobox-subbox{padding:0;border:none;margin:-3px;width:auto;min-width:100%;font-size:100%;clear:none;float:none;background-color:transparent}.mw-parser-output .infobox-3cols-child{margin:auto}.mw-parser-output .infobox .navbar{font-size:100%}@media screen{html.skin-theme-clientpref-night .mw-parser-output .infobox-full-data:not(.notheme)>div:not(.notheme)[style]{background:#1f1f23!important;color:#f8f9fa}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .infobox-full-data:not(.notheme) div:not(.notheme){background:#1f1f23!important;color:#f8f9fa}}@media(min-width:640px){body.skin--responsive .mw-parser-output .infobox-table{display:table!important}body.skin--responsive .mw-parser-output .infobox-table>caption{display:table-caption!important}body.skin--responsive .mw-parser-output .infobox-table>tbody{display:table-row-group}body.skin--responsive .mw-parser-output .infobox-table tr{display:table-row!important}body.skin--responsive .mw-parser-output .infobox-table th,body.skin--responsive .mw-parser-output .infobox-table td{padding-left:inherit;padding-right:inherit}}</style><table class="infobox vevent"><caption class="infobox-title summary">OctaDist</caption><tbody><tr><td colspan="2" class="infobox-image logo"><span class="mw-default-size" typeof="mw:File/Frameless"><a href="/wiki/File:OctaDist_program_icon.png" class="mw-file-description"><img alt="Perfect octahedral structure" src="//upload.wikimedia.org/wikipedia/commons/thumb/d/d5/OctaDist_program_icon.png/220px-OctaDist_program_icon.png" decoding="async" width="220" height="221" class="mw-file-element" srcset="//upload.wikimedia.org/wikipedia/commons/thumb/d/d5/OctaDist_program_icon.png/330px-OctaDist_program_icon.png 1.5x, //upload.wikimedia.org/wikipedia/commons/thumb/d/d5/OctaDist_program_icon.png/440px-OctaDist_program_icon.png 2x" data-file-width="556" data-file-height="558" /></a></span></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Programmer" title="Programmer">Developer(s)</a></th><td class="infobox-data">OctaDist development team</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Initial release</th><td class="infobox-data">8 January 2019<span class="noprint">; 5 years ago</span><span style="display:none"> (<span class="bday dtstart published updated">2019-01-08</span>)</span></td></tr><tr style="display: none;"><td colspan="2" class="infobox-full-data"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1257001546"></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_release_life_cycle" title="Software release life cycle">Stable release</a></th><td class="infobox-data"><div style="margin:0px;">3.1.0 / 19 March 2024<span class="noprint">; 8 months ago</span><span style="display:none"> (<span class="bday dtstart published updated">2024-03-19</span>)</span></div></td></tr><tr style="display:none"><td colspan="2"> </td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Repository_(version_control)" title="Repository (version control)">Repository</a></th><td class="infobox-data"><span class="url"><a rel="nofollow" class="external text" href="https://github.com/OctaDist/OctaDist">github<wbr />.com<wbr />/OctaDist<wbr />/OctaDist</a></span></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Written in</th><td class="infobox-data"><a href="/wiki/Python_(programming_language)" title="Python (programming language)">Python</a> (<a href="/wiki/Tkinter" title="Tkinter">Tkinter</a>)</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Operating_system" title="Operating system">Operating system</a></th><td class="infobox-data"><a href="/wiki/Microsoft_Windows" title="Microsoft Windows">Windows</a>, <a href="/wiki/MacOS" title="MacOS">macOS</a>, <a href="/wiki/Linux" title="Linux">Linux</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Computing_platform" title="Computing platform">Platform</a></th><td class="infobox-data"><a href="/wiki/IA-32" title="IA-32">IA-32</a>, <a href="/wiki/X86-64" title="X86-64">x86-64</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Available in</th><td class="infobox-data">English</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_categories#Categorization_approaches" title="Software categories">Type</a></th><td class="infobox-data"><a href="/wiki/Crystallography" title="Crystallography">Crystallography</a>, <a href="/wiki/Inorganic_chemistry" title="Inorganic chemistry">inorganic chemistry</a>, <a href="/wiki/Cheminformatics" title="Cheminformatics">cheminformatics</a></td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;"><a href="/wiki/Software_license" title="Software license">License</a></th><td class="infobox-data"><a href="/wiki/GNU_General_Public_License" title="GNU General Public License">GPL</a> 3.0</td></tr><tr><th scope="row" class="infobox-label" style="white-space: nowrap;">Website</th><td class="infobox-data"><span class="url"><a rel="nofollow" class="external text" href="https://octadist.github.io">octadist<wbr />.github<wbr />.io</a></span></td></tr></tbody></table> <p><b>OctaDist</b> is computer <a href="/wiki/Software" title="Software">software</a> for <a href="/wiki/Crystallography" title="Crystallography">crystallography</a> and <a href="/wiki/Inorganic_chemistry" title="Inorganic chemistry">inorganic chemistry</a> program. It is mainly used for computing distortion parameters of <a href="/wiki/Coordination_complex" title="Coordination complex">coordination complex</a> such as <a href="/wiki/Spin_crossover" title="Spin crossover">spin crossover</a> complex (SCO), <a href="/wiki/Magnetism" title="Magnetism">magnetic</a> metal complex and <a href="/wiki/Metal%E2%80%93organic_framework" title="Metal–organic framework">metal–organic framework</a> (MOF). </p><p>The program is developed and maintained in an international collaboration between the members of the Computational Chemistry Research Unit at <a href="/wiki/Thammasat_University" title="Thammasat University">Thammasat University</a>,<sup id="cite_ref-1" class="reference"><a href="#cite_note-1"><span class="cite-bracket">[</span>1<span class="cite-bracket">]</span></a></sup> the Functional Materials & Nanotechnology CoE at <a href="/wiki/Walailak_University" title="Walailak University">Walailak University</a><sup id="cite_ref-2" class="reference"><a href="#cite_note-2"><span class="cite-bracket">[</span>2<span class="cite-bracket">]</span></a></sup> and the Switchable Molecules and Materials group at <a href="/wiki/University_of_Bordeaux" title="University of Bordeaux">University of Bordeaux</a>.<sup id="cite_ref-3" class="reference"><a href="#cite_note-3"><span class="cite-bracket">[</span>3<span class="cite-bracket">]</span></a></sup> </p><p>OctaDist is written entirely in <a href="/wiki/Python_(programming_language)" title="Python (programming language)">Python</a> binding to <a href="/wiki/Tkinter" title="Tkinter">Tkinter</a> <a href="/wiki/Graphical_user_interface" title="Graphical user interface">graphical user interface</a> toolkit. It is available for <a href="/wiki/Microsoft_Windows" title="Microsoft Windows">Windows</a>, <a href="/wiki/MacOS" title="MacOS">macOS</a>, and <a href="/wiki/Linux" title="Linux">Linux</a>. It is <a href="/wiki/Free_and_open-source_software" title="Free and open-source software">free and open-source software</a> distributed under a <a href="/wiki/GNU_General_Public_License" title="GNU General Public License">GNU General Public License</a> (GPL) 3.0. </p> <meta property="mw:PageProp/toc" /> <div class="mw-heading mw-heading2"><h2 id="Standard_abilities">Standard abilities</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OctaDist&action=edit&section=1" title="Edit section: Standard abilities"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <p>The following are the main features<sup id="cite_ref-4" class="reference"><a href="#cite_note-4"><span class="cite-bracket">[</span>4<span class="cite-bracket">]</span></a></sup> of the latest version of OctaDist: </p> <ul><li>Structural distortion analysis <ul><li>Determination of regular and irregular distorted <a href="/wiki/Octahedral_molecular_geometry" title="Octahedral molecular geometry">octahedral molecular geometry</a></li> <li>Octahedral distortion parameters<sup id="cite_ref-5" class="reference"><a href="#cite_note-5"><span class="cite-bracket">[</span>5<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-6" class="reference"><a href="#cite_note-6"><span class="cite-bracket">[</span>6<span class="cite-bracket">]</span></a></sup><sup id="cite_ref-7" class="reference"><a href="#cite_note-7"><span class="cite-bracket">[</span>7<span class="cite-bracket">]</span></a></sup></li> <li>Volume of the octahedron</li> <li>Tilting distortion parameter for <a href="/wiki/Perovskite" title="Perovskite">perovskite</a> complex<sup id="cite_ref-8" class="reference"><a href="#cite_note-8"><span class="cite-bracket">[</span>8<span class="cite-bracket">]</span></a></sup></li></ul></li> <li><a href="/wiki/Molecular_graphics" title="Molecular graphics">Molecular graphics</a> <ul><li>3D modelling of complex</li> <li>Display of the eight faces of octahedron</li> <li>Atomic orthogonal projection and projection plane</li> <li>Twisting triangular faces</li> <li>Molecular superposition (Overlay)</li></ul></li> <li>Other utilities <ul><li><a href="/wiki/Scripting_language" title="Scripting language">Scripting language</a></li> <li><a href="/wiki/Surface_area" title="Surface area">Surface area</a> of the faces of octahedron</li> <li><a href="/wiki/Jahn%E2%80%93Teller_effect" title="Jahn–Teller effect">Jahn–Teller</a> distortion parameters<sup id="cite_ref-9" class="reference"><a href="#cite_note-9"><span class="cite-bracket">[</span>9<span class="cite-bracket">]</span></a></sup></li> <li><a href="/wiki/Root-mean-square_deviation_of_atomic_positions" class="mw-redirect" title="Root-mean-square deviation of atomic positions">Root-mean-square deviation of atomic positions</a></li></ul></li></ul> <div class="mw-heading mw-heading2"><h2 id="Capabilities">Capabilities</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OctaDist&action=edit&section=2" title="Edit section: Capabilities"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li>Simple and flexible processes of use</li> <li>Cross-platform for both <a href="/wiki/32-bit" class="mw-redirect" title="32-bit">32-bit</a> and <a href="/wiki/64-bit_computing" title="64-bit computing">64-bit</a> systems</li> <li><a href="/wiki/Graphical_user_interface" title="Graphical user interface">Graphical user interface</a> (GUI)</li> <li><a href="/wiki/Command-line_interface" title="Command-line interface">Command-line interface</a> (CLI)</li> <li>User-friendly interactive scripting code</li> <li>User-adjustable program setting</li> <li>On top of huge and complicated complexes</li> <li>Support for several outputs of <a href="/wiki/Computational_chemistry" title="Computational chemistry">computational chemistry</a> software, including <a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a>, <a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem</a>, <a href="/wiki/ORCA_(quantum_chemistry_program)" title="ORCA (quantum chemistry program)">ORCA</a>, and <a href="/wiki/NWChem" title="NWChem">NWChem</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="See_also">See also</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OctaDist&action=edit&section=3" title="Edit section: See also"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a href="/wiki/List_of_quantum_chemistry_and_solid-state_physics_software" title="List of quantum chemistry and solid-state physics software">List of quantum chemistry and solid-state physics software</a></li></ul> <div class="mw-heading mw-heading2"><h2 id="References">References</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OctaDist&action=edit&section=4" title="Edit section: References"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <style data-mw-deduplicate="TemplateStyles:r1239543626">.mw-parser-output .reflist{margin-bottom:0.5em;list-style-type:decimal}@media screen{.mw-parser-output .reflist{font-size:90%}}.mw-parser-output .reflist .references{font-size:100%;margin-bottom:0;list-style-type:inherit}.mw-parser-output .reflist-columns-2{column-width:30em}.mw-parser-output .reflist-columns-3{column-width:25em}.mw-parser-output .reflist-columns{margin-top:0.3em}.mw-parser-output .reflist-columns ol{margin-top:0}.mw-parser-output .reflist-columns li{page-break-inside:avoid;break-inside:avoid-column}.mw-parser-output .reflist-upper-alpha{list-style-type:upper-alpha}.mw-parser-output .reflist-upper-roman{list-style-type:upper-roman}.mw-parser-output .reflist-lower-alpha{list-style-type:lower-alpha}.mw-parser-output .reflist-lower-greek{list-style-type:lower-greek}.mw-parser-output .reflist-lower-roman{list-style-type:lower-roman}</style><div class="reflist"> <div class="mw-references-wrap"><ol class="references"> <li id="cite_note-1"><span class="mw-cite-backlink"><b><a href="#cite_ref-1">^</a></b></span> <span class="reference-text"><style data-mw-deduplicate="TemplateStyles:r1238218222">.mw-parser-output cite.citation{font-style:inherit;word-wrap:break-word}.mw-parser-output .citation q{quotes:"\"""\"""'""'"}.mw-parser-output .citation:target{background-color:rgba(0,127,255,0.133)}.mw-parser-output .id-lock-free.id-lock-free a{background:url("//upload.wikimedia.org/wikipedia/commons/6/65/Lock-green.svg")right 0.1em center/9px no-repeat}.mw-parser-output .id-lock-limited.id-lock-limited a,.mw-parser-output .id-lock-registration.id-lock-registration a{background:url("//upload.wikimedia.org/wikipedia/commons/d/d6/Lock-gray-alt-2.svg")right 0.1em center/9px no-repeat}.mw-parser-output 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.cs1-visible-error{color:var(--color-error,#d33)}.mw-parser-output .cs1-maint{display:none;color:#085;margin-left:0.3em}.mw-parser-output .cs1-kern-left{padding-left:0.2em}.mw-parser-output .cs1-kern-right{padding-right:0.2em}.mw-parser-output .citation .mw-selflink{font-weight:inherit}@media screen{.mw-parser-output .cs1-format{font-size:95%}html.skin-theme-clientpref-night .mw-parser-output .cs1-maint{color:#18911f}}@media screen and (prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .cs1-maint{color:#18911f}}</style><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://sites.google.com/site/compchem403">"Computational Chemistry Research Unit Homepage"</a>. <i>sites.google.com/site/compchem403</i>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=unknown&rft.jtitle=sites.google.com%2Fsite%2Fcompchem403&rft.atitle=Computational+Chemistry+Research+Unit+Homepage&rft_id=https%3A%2F%2Fsites.google.com%2Fsite%2Fcompchem403&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-2"><span class="mw-cite-backlink"><b><a href="#cite_ref-2">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://www.funtechwu.com/">"Functional Materials & Nanotechnology CoE Homepage"</a>. <i>www.funtechwu.com</i>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=unknown&rft.jtitle=www.funtechwu.com&rft.atitle=Functional+Materials+%26+Nanotechnology+CoE+Homepage&rft_id=https%3A%2F%2Fwww.funtechwu.com%2F&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-3"><span class="mw-cite-backlink"><b><a href="#cite_ref-3">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="http://www.icmcb-bordeaux.cnrs.fr/spip.php?rubrique85">"Switchable Molecules and Materials group Homepage"</a>. <i>www.icmcb-bordeaux.cnrs.fr/spip.php?rubrique85</i>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=unknown&rft.jtitle=www.icmcb-bordeaux.cnrs.fr%2Fspip.php%3Frubrique85&rft.atitle=Switchable+Molecules+and+Materials+group+Homepage&rft_id=http%3A%2F%2Fwww.icmcb-bordeaux.cnrs.fr%2Fspip.php%3Frubrique85&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-4"><span class="mw-cite-backlink"><b><a href="#cite_ref-4">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite class="citation web cs1"><a rel="nofollow" class="external text" href="https://octadist.github.io/features.html">"OctaDist features"</a>. <i>octadist.github.io/features.html</i>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=unknown&rft.jtitle=octadist.github.io%2Ffeatures.html&rft.atitle=OctaDist+features&rft_id=https%3A%2F%2Foctadist.github.io%2Ffeatures.html&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-5"><span class="mw-cite-backlink"><b><a href="#cite_ref-5">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFBuron-Le_CointeH´ebertBald´eMoisan2012" class="citation journal cs1">Buron-Le Cointe, M.; H´ebert, J.; Bald´e, C.; Moisan, N.; Toupet, L.; Guionneau, P.; L´etard, J. F.; Freysz, E.; Cailleau, H.; Collet, E. (1 February 2012). <a rel="nofollow" class="external text" href="https://hal.archives-ouvertes.fr/hal-00673256/file/BuronLeCointePRB2012.pdf">"Intermolecular control of thermoswitching and photoswitching phenomena in two spin-crossover polymorphs"</a> <span class="cs1-format">(PDF)</span>. <i>Physical Review B</i>. <b>85</b> (6): 064114. <a href="/wiki/Bibcode_(identifier)" class="mw-redirect" title="Bibcode (identifier)">Bibcode</a>:<a rel="nofollow" class="external text" href="https://ui.adsabs.harvard.edu/abs/2012PhRvB..85f4114B">2012PhRvB..85f4114B</a>. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1103%2FPhysRevB.85.064114">10.1103/PhysRevB.85.064114</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Physical+Review+B&rft.atitle=Intermolecular+control+of+thermoswitching+and+photoswitching+phenomena+in+two+spin-crossover+polymorphs&rft.volume=85&rft.issue=6&rft.pages=064114&rft.date=2012-02-01&rft_id=info%3Adoi%2F10.1103%2FPhysRevB.85.064114&rft_id=info%3Abibcode%2F2012PhRvB..85f4114B&rft.aulast=Buron-Le+Cointe&rft.aufirst=M.&rft.au=H%C2%B4ebert%2C+J.&rft.au=Bald%C2%B4e%2C+C.&rft.au=Moisan%2C+N.&rft.au=Toupet%2C+L.&rft.au=Guionneau%2C+P.&rft.au=L%C2%B4etard%2C+J.+F.&rft.au=Freysz%2C+E.&rft.au=Cailleau%2C+H.&rft.au=Collet%2C+E.&rft_id=https%3A%2F%2Fhal.archives-ouvertes.fr%2Fhal-00673256%2Ffile%2FBuronLeCointePRB2012.pdf&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-6"><span class="mw-cite-backlink"><b><a href="#cite_ref-6">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMcCuskerRheingoldHendrickson1996" class="citation journal cs1">McCusker, J. K.; Rheingold, A. L.; Hendrickson, D. N. (27 March 1996). "Variable-Temperature Studies of Laser-Initiated 5T2 f 1A1 Intersystem Crossing in Spin-Crossover Complexes: Empirical Correlations between Activation Parameters and Ligand Structure in a Series of Polypyridyl Ferrous Complexes". <i>Inorganic Chemistry</i>. <b>35</b> (7): 2100–2112. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fic9507880">10.1021/ic9507880</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Inorganic+Chemistry&rft.atitle=Variable-Temperature+Studies+of+Laser-Initiated+5T2+f+1A1+Intersystem+Crossing+in+Spin-Crossover+Complexes%3A+Empirical+Correlations+between+Activation+Parameters+and+Ligand+Structure+in+a+Series+of+Polypyridyl+Ferrous+Complexes&rft.volume=35&rft.issue=7&rft.pages=2100-2112&rft.date=1996-03-27&rft_id=info%3Adoi%2F10.1021%2Fic9507880&rft.aulast=McCusker&rft.aufirst=J.+K.&rft.au=Rheingold%2C+A.+L.&rft.au=Hendrickson%2C+D.+N.&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-7"><span class="mw-cite-backlink"><b><a href="#cite_ref-7">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFMarchivieGuionneauLeÂtardChasseau2005" class="citation journal cs1">Marchivie, M.; Guionneau, P.; LeÂtard, J.-F.; Chasseau, D. (2005). "Photo-induced spin-transition: the role of the iron(II) environment distortion". <i>Acta Crystallographica Section B</i>. <b>61</b> (Pt 1): 25–8. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1107%2FS0108768104029751">10.1107/S0108768104029751</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/15659854">15659854</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Acta+Crystallographica+Section+B&rft.atitle=Photo-induced+spin-transition%3A+the+role+of+the+iron%28II%29+environment+distortion&rft.volume=61&rft.issue=Pt+1&rft.pages=25-8&rft.date=2005&rft_id=info%3Adoi%2F10.1107%2FS0108768104029751&rft_id=info%3Apmid%2F15659854&rft.aulast=Marchivie&rft.aufirst=M.&rft.au=Guionneau%2C+P.&rft.au=Le%C3%82tard%2C+J.-F.&rft.au=Chasseau%2C+D.&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-8"><span class="mw-cite-backlink"><b><a href="#cite_ref-8">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFAlonsoMartı´nez-LopeCasaisFerna´ndez-Dı´az2000" class="citation journal cs1">Alonso, J. A.; Martı´nez-Lope, M. J.; Casais, M. T.; Ferna´ndez-Dı´az, M. T. (11 February 2000). "Evolution of the Jahn–Teller Distortion of MnO6 Octahedra in RMnO3 Perovskites (R ) Pr, Nd, Dy, Tb, Ho, Er, Y): A Neutron Diffraction Study". <i>Inorganic Chemistry</i>. <b>39</b> (5): 917–923. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1021%2Fic990921e">10.1021/ic990921e</a>. <a href="/wiki/PMID_(identifier)" class="mw-redirect" title="PMID (identifier)">PMID</a> <a rel="nofollow" class="external text" href="https://pubmed.ncbi.nlm.nih.gov/12526369">12526369</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Inorganic+Chemistry&rft.atitle=Evolution+of+the+Jahn%E2%80%93Teller+Distortion+of+MnO6+Octahedra+in+RMnO3+Perovskites+%28R+%29+Pr%2C+Nd%2C+Dy%2C+Tb%2C+Ho%2C+Er%2C+Y%29%3A+A+Neutron+Diffraction+Study&rft.volume=39&rft.issue=5&rft.pages=917-923&rft.date=2000-02-11&rft_id=info%3Adoi%2F10.1021%2Fic990921e&rft_id=info%3Apmid%2F12526369&rft.aulast=Alonso&rft.aufirst=J.+A.&rft.au=Mart%C4%B1%C2%B4nez-Lope%2C+M.+J.&rft.au=Casais%2C+M.+T.&rft.au=Ferna%C2%B4ndez-D%C4%B1%C2%B4az%2C+M.+T.&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> <li id="cite_note-9"><span class="mw-cite-backlink"><b><a href="#cite_ref-9">^</a></b></span> <span class="reference-text"><link rel="mw-deduplicated-inline-style" href="mw-data:TemplateStyles:r1238218222"><cite id="CITEREFHollandMcAllisterKilnerThornton-Pett2002" class="citation journal cs1">Holland, J. M.; McAllister, J. A.; Kilner, C. A.; Thornton-Pett, M.; Bridgeman, A. J.; Halcrow, M. A. (28 January 2002). "Stereochemical effects on the spin-state transition shown by salts of [FeL2 ]2ⴙ [L ⴝ 2,6-di(pyrazol-1-yl)pyridine]". <i>Journal of the Chemical Society, Dalton Transactions</i>: 548–554. <a href="/wiki/Doi_(identifier)" class="mw-redirect" title="Doi (identifier)">doi</a>:<a rel="nofollow" class="external text" href="https://doi.org/10.1039%2FB108468M">10.1039/B108468M</a>.</cite><span title="ctx_ver=Z39.88-2004&rft_val_fmt=info%3Aofi%2Ffmt%3Akev%3Amtx%3Ajournal&rft.genre=article&rft.jtitle=Journal+of+the+Chemical+Society%2C+Dalton+Transactions&rft.atitle=Stereochemical+effects+on+the+spin-state+transition+shown+by+salts+of+%5BFeL2+%5D2%E2%B4%99+%5BL+%E2%B4%9D+2%2C6-di%28pyrazol-1-yl%29pyridine%5D&rft.pages=548-554&rft.date=2002-01-28&rft_id=info%3Adoi%2F10.1039%2FB108468M&rft.aulast=Holland&rft.aufirst=J.+M.&rft.au=McAllister%2C+J.+A.&rft.au=Kilner%2C+C.+A.&rft.au=Thornton-Pett%2C+M.&rft.au=Bridgeman%2C+A.+J.&rft.au=Halcrow%2C+M.+A.&rfr_id=info%3Asid%2Fen.wikipedia.org%3AOctaDist" class="Z3988"></span></span> </li> </ol></div></div> <div class="mw-heading mw-heading2"><h2 id="External_links">External links</h2><span class="mw-editsection"><span class="mw-editsection-bracket">[</span><a href="/w/index.php?title=OctaDist&action=edit&section=5" title="Edit section: External links"><span>edit</span></a><span class="mw-editsection-bracket">]</span></span></div> <ul><li><a rel="nofollow" class="external text" href="https://octadist.github.io">OctaDist official website</a></li> <li><a rel="nofollow" class="external text" href="https://github.com/octadist">OctaDist at Github repository</a></li> <li><a rel="nofollow" class="external text" href="https://pypi.org/project/octadist/">OctaDist PyPI package</a></li> <li><a rel="nofollow" class="external text" href="https://www.iucr.org/resources/other-directories/software/octadist">OctaDist at IUCr software archive</a></li></ul> <div class="navbox-styles"><style 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abbr{color:var(--color-base)!important}@media(prefers-color-scheme:dark){html.skin-theme-clientpref-os .mw-parser-output .navbar li a abbr{color:var(--color-base)!important}}@media print{.mw-parser-output .navbar{display:none!important}}</style><div class="navbar plainlinks hlist navbar-mini"><ul><li class="nv-view"><a href="/wiki/Template:Chemistry_software" title="Template:Chemistry software"><abbr title="View this template">v</abbr></a></li><li class="nv-talk"><a href="/wiki/Template_talk:Chemistry_software" title="Template talk:Chemistry software"><abbr title="Discuss this template">t</abbr></a></li><li class="nv-edit"><a href="/wiki/Special:EditPage/Template:Chemistry_software" title="Special:EditPage/Template:Chemistry software"><abbr title="Edit this template">e</abbr></a></li></ul></div><div id="Computational_chemistry_software" style="font-size:114%;margin:0 4em"><a href="/wiki/Computational_chemistry" title="Computational chemistry">Computational chemistry</a> software</div></th></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Cheminformatics" title="Cheminformatics">Cheminformatics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li>Avalon Cheminformatics Toolkit</li> <li><a href="/wiki/Bioclipse" title="Bioclipse">Bioclipse</a></li> <li><a href="/wiki/Blue_Obelisk" title="Blue Obelisk">Blue Obelisk</a></li> <li><a href="/wiki/Chemistry_Development_Kit" title="Chemistry Development Kit">Chemistry Development Kit</a></li> <li><a href="/wiki/Extensible_Computational_Chemistry_Environment" title="Extensible Computational Chemistry Environment">ECCE</a></li> <li><a href="/wiki/JOELib" title="JOELib">JOELib</a></li> <li><a href="/wiki/OELib" title="OELib">OELib</a></li> <li><a href="/wiki/Open_Babel" title="Open Babel">Open Babel</a></li> <li><a href="/wiki/RDKit" title="RDKit">RDKit</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Canvas</a></li> <li><a href="/wiki/Chemicalize" title="Chemicalize">Chemicalize</a></li> <li><a href="/wiki/Discovery_Studio" title="Discovery Studio">Discovery Studio</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Chemical_kinetics" title="Chemical kinetics">Chemical kinetics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/APBS_(software)" title="APBS (software)">APBS</a></li> <li><a href="/wiki/Cantera_(software)" title="Cantera (software)">Cantera</a></li> <li><a href="/wiki/Kinetic_PreProcessor" title="Kinetic PreProcessor">KPP</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Autochem" title="Autochem">Autochem</a></li> <li><a href="/wiki/Chemical_WorkBench" title="Chemical WorkBench">Chemical WorkBench</a></li> <li><a href="/wiki/CHEMKIN" title="CHEMKIN">CHEMKIN</a></li> <li><a href="/wiki/COSILAB" title="COSILAB">COSILAB</a></li> <li><a href="/wiki/DelPhi_(software)" class="mw-redirect" title="DelPhi (software)">DelPhi</a></li> <li><a href="/wiki/Khimera" title="Khimera">Khimera</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Molecular_modelling" title="Molecular modelling">Molecular modelling</a> <br /> and <br /> <a href="/wiki/Visualization_(graphics)" title="Visualization (graphics)">visualization</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_molecular_graphics_systems" title="List of molecular graphics systems">List of molecular graphics systems</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Ascalaph_Designer" title="Ascalaph Designer">Ascalaph Designer</a></li> <li><a href="/wiki/Avogadro_(software)" title="Avogadro (software)">Avogadro</a></li> <li><a href="/wiki/BALL" title="BALL">BALL</a></li> <li><a href="/wiki/Biskit" title="Biskit">Biskit</a></li> <li><a href="/wiki/Gabedit" title="Gabedit">Gabedit</a></li> <li><a href="/wiki/Ghemical" title="Ghemical">Ghemical</a></li> <li><a href="/wiki/Jmol" title="Jmol">Jmol</a></li> <li><a href="/wiki/Molekel" title="Molekel">Molekel</a></li> <li><a href="/wiki/PyMOL" title="PyMOL">PyMOL</a></li> <li><a href="/wiki/QuteMol" title="QuteMol">QuteMol</a></li> <li><a href="/wiki/RasMol" title="RasMol">RasMol</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li> <li><a href="/wiki/ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li> <li><a href="/wiki/Atomistix_ToolKit" title="Atomistix ToolKit">Atomistix ToolKit</a></li> <li><a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a></li> <li><a href="/wiki/ChemWindow" title="ChemWindow">ChemWindow</a></li> <li><a href="/wiki/EzMol" title="EzMol">EzMol</a></li> <li><a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a></li> <li><a href="/wiki/Schr%C3%B6dinger_(company)" class="mw-redirect" title="Schrödinger (company)">Maestro</a></li> <li><a href="/wiki/MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li> <li><a href="/wiki/MarvinView" class="mw-redirect" title="MarvinView">MarvinView</a></li> <li><a href="/wiki/MODELLER" title="MODELLER">MODELLER</a></li> <li><a href="/wiki/Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li> <li><a href="/wiki/SAMSON" title="SAMSON">SAMSON</a></li> <li><a href="/wiki/Spartan_(chemistry_software)" title="Spartan (chemistry software)">Spartan</a></li> <li><a href="/wiki/UCSF_Chimera" title="UCSF Chimera">UCSF Chimera</a></li> <li><a href="/wiki/Visual_Molecular_Dynamics" title="Visual Molecular Dynamics">VMD</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Docking_(molecular)" title="Docking (molecular)">Molecular docking</a></th><td class="navbox-list-with-group navbox-list navbox-even hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_protein-ligand_docking_software" title="List of protein-ligand docking software">List of protein-ligand docking software</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/AutoDock" title="AutoDock">AutoDock</a></li> <li><a href="/wiki/AutoDock_Vina" class="mw-redirect" title="AutoDock Vina">AutoDock Vina</a></li> <li><a href="/wiki/FlexAID" title="FlexAID">FlexAID</a></li> <li><a href="/wiki/RDock" title="RDock">rDock</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Glide_(docking)" title="Glide (docking)">Glide</a></li> <li><a href="/wiki/LeDock" title="LeDock">LeDock</a></li> <li><a href="/wiki/Molecular_Operating_Environment" title="Molecular Operating Environment">Molecular Operating Environment</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Molecular_dynamics" title="Molecular dynamics">Molecular dynamics</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Free_software" title="Free software">Free software</a></th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/CP2K" title="CP2K">CP2K</a></li> <li><a href="/wiki/GROMACS" title="GROMACS">GROMACS</a></li> <li><a href="/wiki/LAMMPS" title="LAMMPS">LAMMPS</a></li> <li><a href="/wiki/OpenMM" title="OpenMM">OpenMM</a></li> <li><a href="/wiki/PLUMED" title="PLUMED">PLUMED</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Proprietary_software" title="Proprietary software">Proprietary</a></th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Abalone_(molecular_mechanics)" title="Abalone (molecular mechanics)">Abalone</a></li> <li><a href="/wiki/AMBER" title="AMBER">AMBER</a></li> <li><a href="/wiki/CHARMM" title="CHARMM">CHARMM</a></li> <li><a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li> <li><a href="/wiki/Desmond_(software)" title="Desmond (software)">Desmond</a></li> <li><a href="/wiki/GROMOS" title="GROMOS">GROMOS</a></li> <li><a href="/wiki/NAMD" title="NAMD">NAMD</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Quantum_chemistry" title="Quantum chemistry">Quantum chemistry</a></th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"><a href="/wiki/List_of_quantum_chemistry_and_solid-state_physics_software" title="List of quantum chemistry and solid-state physics software">List of quantum chemistry and solid-state physics software</a> </div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/ABINIT" title="ABINIT">ABINIT</a></li> <li><a href="/wiki/ACES_(computational_chemistry)" title="ACES (computational chemistry)">ACES</a> (CFOUR)</li> <li><a href="/wiki/AIMAll" title="AIMAll">AIMAll</a></li> <li><a href="/wiki/BigDFT" title="BigDFT">BigDFT</a></li> <li><a href="/wiki/COLUMBUS" title="COLUMBUS">COLUMBUS</a></li> <li><a href="/wiki/CONQUEST" title="CONQUEST">CONQUEST</a></li> <li><a href="/wiki/CP2K" title="CP2K">CP2K</a></li> <li><a href="/wiki/Dalton_(program)" title="Dalton (program)">Dalton</a></li> <li><a href="/wiki/Dirac_(software)" title="Dirac (software)">DIRAC</a></li> <li><a href="/wiki/DP_code" title="DP code">DP code</a></li> <li><a href="/wiki/FLEUR" title="FLEUR">FLEUR</a></li> <li><a href="/wiki/FreeON" title="FreeON">FreeON</a></li> <li><a href="/wiki/MADNESS" title="MADNESS">MADNESS</a></li> <li><a href="/wiki/MOPAC" title="MOPAC">MOPAC</a></li> <li><a href="/wiki/MPQC" class="mw-redirect" title="MPQC">MPQC</a></li> <li><a href="/wiki/NWChem" title="NWChem">NWChem</a></li> <li><a href="/wiki/Octopus_(software)" title="Octopus (software)">Octopus</a></li> <li><a href="/wiki/MOLCAS" title="MOLCAS">OpenMolcas</a></li> <li><a href="/wiki/PARSEC" title="PARSEC">PARSEC</a></li> <li><a href="/wiki/PSI_(computational_chemistry)" title="PSI (computational chemistry)">PSI</a></li> <li><a href="/wiki/PyQuante" title="PyQuante">PyQuante</a></li> <li><a href="/wiki/PySCF" title="PySCF">PySCF</a></li> <li><a href="/wiki/Quantum_ESPRESSO" title="Quantum ESPRESSO">Quantum ESPRESSO</a> (PWscf)</li> <li><a href="/wiki/RMG_(program)" title="RMG (program)">RMG</a></li> <li><a href="/wiki/SIESTA_(computer_program)" title="SIESTA (computer program)">SIESTA</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">VB2000</a></li> <li><a href="/wiki/YAMBO_code" title="YAMBO code">YAMBO code</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Amsterdam_Density_Functional" title="Amsterdam Density Functional">ADF</a></li> <li><a href="/wiki/AMPAC" title="AMPAC">AMPAC</a></li> <li><a href="/wiki/DMol3" title="DMol3">DMol3</a></li> <li><a href="/wiki/CADPAC" title="CADPAC">CADPAC</a></li> <li><a href="/wiki/CASINO" title="CASINO">CASINO</a></li> <li><a href="/wiki/CASTEP" title="CASTEP">CASTEP</a></li> <li><a href="/wiki/Car%E2%80%93Parrinello_molecular_dynamics" title="Car–Parrinello molecular dynamics">CPMD</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">CRUNCH</a></li> <li><a href="/wiki/CRYSTAL_(software)" title="CRYSTAL (software)">CRYSTAL</a></li> <li><a href="/wiki/Firefly_(computer_program)" title="Firefly (computer program)">Firefly</a></li> <li><a href="/wiki/GAMESS_(UK)" title="GAMESS (UK)">GAMESS (UK)</a></li> <li><a href="/wiki/GAMESS_(US)" title="GAMESS (US)">GAMESS (US)</a></li> <li><a href="/wiki/Gaussian_(software)" title="Gaussian (software)">Gaussian</a></li> <li><a href="/wiki/Jaguar_(software)" title="Jaguar (software)">Jaguar</a></li> <li><a href="/wiki/MOLCAS" title="MOLCAS">MOLCAS</a></li> <li><a href="/wiki/MOLPRO" title="MOLPRO">MOLPRO</a></li> <li><a href="/wiki/ONETEP" title="ONETEP">ONETEP</a></li> <li><a href="/wiki/OpenAtom" title="OpenAtom">OpenAtom</a></li> <li><a href="/wiki/ORCA_(quantum_chemistry_program)" title="ORCA (quantum chemistry program)">ORCA</a></li> <li><a href="/wiki/PLATO_(computational_chemistry)" title="PLATO (computational chemistry)">PLATO</a></li> <li><a href="/wiki/PQS_(software)" title="PQS (software)">PQS</a></li> <li><a href="/wiki/Q-Chem" title="Q-Chem">Q-Chem</a></li> <li><a href="/wiki/Quantemol" title="Quantemol">Quantemol</a></li> <li><a href="/wiki/Scigress" title="Scigress">Scigress</a></li> <li><a href="/wiki/Spartan_(chemistry_software)" title="Spartan (chemistry software)">Spartan</a></li> <li><a href="/wiki/TeraChem" title="TeraChem">TeraChem</a></li> <li><a href="/wiki/TURBOMOLE" title="TURBOMOLE">TURBOMOLE</a></li> <li><a href="/wiki/Vienna_Ab_initio_Simulation_Package" title="Vienna Ab initio Simulation Package">VASP</a></li> <li><a href="/wiki/WIEN2k" title="WIEN2k">WIEN2k</a></li> <li><a href="/wiki/Valence_bond_programs" title="Valence bond programs">XMVB</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%"><a href="/wiki/Skeletal_structure" class="mw-redirect" title="Skeletal structure">Skeletal structure</a> drawing</th><td class="navbox-list-with-group navbox-list navbox-odd hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"></div><table class="nowraplinks navbox-subgroup" style="border-spacing:0"><tbody><tr><th scope="row" class="navbox-group" style="width:1%">Free software</th><td class="navbox-list-with-group navbox-list navbox-even" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/JChemPaint" title="JChemPaint">JChemPaint</a></li> <li><a href="/wiki/Molsketch" title="Molsketch">Molsketch</a></li> <li><a href="/wiki/XDrawChem" title="XDrawChem">XDrawChem</a></li></ul> </div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Proprietary</th><td class="navbox-list-with-group navbox-list navbox-odd" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/ACD/ChemSketch" title="ACD/ChemSketch">ACD/ChemSketch</a></li> <li><a href="/wiki/ISIS/Draw" title="ISIS/Draw">BIOVIA Draw</a></li> <li>ChemDoodle</li> <li><a href="/wiki/ChemDraw" title="ChemDraw">ChemDraw</a></li> <li><a href="/wiki/ChemWindow" title="ChemWindow">ChemWindow</a></li> <li><a href="/wiki/JME_Molecule_Editor" title="JME Molecule Editor">JME Molecule Editor</a></li> <li><a href="/wiki/MarvinSketch" class="mw-redirect" title="MarvinSketch">MarvinSketch</a></li></ul> </div></td></tr></tbody></table><div></div></td></tr><tr><th scope="row" class="navbox-group" style="width:1%">Others</th><td class="navbox-list-with-group navbox-list navbox-even hlist" style="width:100%;padding:0"><div style="padding:0 0.25em"> <ul><li><a href="/wiki/Aqion" title="Aqion">Aqion</a></li> <li><a href="/wiki/Eulim" title="Eulim">Eulim</a></li> <li><a href="/wiki/EXC_code" title="EXC code">EXC code</a></li> <li>GenX</li> <li>GSim</li> <li><a href="/wiki/Mercury_(crystallography)" title="Mercury (crystallography)">Mercury</a></li> <li><a href="/wiki/CrystalExplorer" title="CrystalExplorer">CrystalExplorer</a></li> <li><a href="/wiki/Internal_Coordinate_Mechanics" title="Internal Coordinate Mechanics">ICM</a> (ICM-Browser)</li> <li><a href="/wiki/Materials_Studio" title="Materials Studio">Materials Studio</a></li> <li><a href="/wiki/Molden" title="Molden">Molden</a></li> <li><a href="/wiki/OpenChrom" title="OpenChrom">OpenChrom</a></li> <li>SASHIMI</li></ul> </div></td></tr></tbody></table></div>    </div><noscript><img src="https://login.wikimedia.org/wiki/Special:CentralAutoLogin/start?type=1x1" 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