{"id":788,"date":"2023-03-03T10:38:14","date_gmt":"2023-03-03T10:38:14","guid":{"rendered":"https:\/\/comp-chem-lab.de\/?page_id=788"},"modified":"2023-03-30T10:23:19","modified_gmt":"2023-03-30T10:23:19","slug":"beliebige-struktur","status":"publish","type":"page","link":"https:\/\/comp-chem-lab.de\/en\/beliebige-struktur\/","title":{"rendered":"Beliebige Struktur"},"content":{"rendered":"<div data-elementor-type=\"wp-page\" data-elementor-id=\"788\" class=\"elementor elementor-788\" data-elementor-post-type=\"page\">\n\t\t\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-ea42b5c elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"ea42b5c\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-aa65efd\" data-id=\"aa65efd\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-e743674 elementor-widget elementor-widget-heading\" data-id=\"e743674\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"heading.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<h1 class=\"elementor-heading-title elementor-size-default\">Computerchemische Experimente<\/h1>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-7703f47 elementor-widget elementor-widget-text-editor\" data-id=\"7703f47\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Mit diesem Programm k\u00f6nnen die Energien von beliebigen chemischen Systemen berechnet werden.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-26b3a36 elementor-icon-list--layout-traditional elementor-list-item-link-full_width elementor-widget elementor-widget-icon-list\" data-id=\"26b3a36\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"icon-list.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t<ul class=\"elementor-icon-list-items\">\n\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">Chemische Struktur (System) ausw\u00e4hlen.<\/span>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">\"Energien berechnen\" klicken.<\/span>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t\t\t<li class=\"elementor-icon-list-item\">\n\t\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-icon\">\n\t\t\t\t\t\t\t<i aria-hidden=\"true\" class=\"fas fa-check\"><\/i>\t\t\t\t\t\t<\/span>\n\t\t\t\t\t\t\t\t\t\t<span class=\"elementor-icon-list-text\">In der rechten Spalte Auswertungsansicht w\u00e4hlen.<\/span>\n\t\t\t\t\t\t\t\t\t<\/li>\n\t\t\t\t\t\t<\/ul>\n\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-0265186 elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"0265186\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-ad43565\" data-id=\"ad43565\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-7ba1bfa html-block elementor-widget elementor-widget-html\" data-id=\"7ba1bfa\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div id=\"divStructure\">\n    <form action=\"#\" data-trp-original-action=\"#\">\n    <p>system\n    <input type=\"radio\" id=\"H2\" name=\"input\" value=\"H2\" onclick=\"loadH2()\">\n    <label for=\"H2\">H<sub>2<\/sub><\/label>\n    <input type=\"radio\" id=\"Cl2\" name=\"input\" value=\"Cl2\" onclick=\"loadCl2()\">\n    <label for=\"Cl2\">Cl<sub>2<\/sub><\/label>\n    <input type=\"radio\" id=\"Cl2H\" name=\"input\" value=\"Cl2H\" onclick=\"loadCl2H()\">\n    <label for=\"Cl2H\">Cl<sub>2<\/sub>+H&middot;<\/label>\n    <input type=\"radio\" id=\"H2Cl\" name=\"input\" value=\"H2Cl\" onclick=\"loadH2Cl()\">\n    <label for=\"H2Cl\">H<sub>2<\/sub>+Cl&middot;<\/label>\n    <!--<input type=\"radio\" id=\"CH3Cl\" name=\"input\" value=\"CH3Cl\" onclick=\"loadCH3Cl()\"> CH<sub>3<\/sub>Cl+Cl\n    <input type=\"radio\" id=\"draw\" name=\"input\" value=\"draw\" onclick=\"draw()\"> Eigene Struktur-->\n    <\/p>\n    <input type=\"hidden\" name=\"trp-form-language\" value=\"en\"\/><\/form>\n<\/div>\n<div id=\"lineardiv\" class=\"html-block-section\">\n    <label class=\"checkbox-container\">outer atoms fixed\n        <input id=\"freeze\" type=\"checkbox\" value=\"\u00c4u\u00dfere Atome fixiert\" onclick=\"doFunction();\"\/>\n        <span class=\"checkmark\"><\/span>\n    <\/label>\n    <label class=\"checkbox-container\">linear arrangement\n        <input id=\"linear\" type=\"checkbox\" value=\"Lineare Anordnung\" onclick=\"doFunction();\"\/>\n        <span class=\"checkmark\"><\/span>\n    <\/label>\n<\/div> \n<div id=\"JSradio\"><\/div>\n<div id=\"JSMol\" class=\"html-block-section\"><\/div>\n<div id=\"calculate-reset\" class=\"html-block-section\">\n    <input id=\"Calculate\" type=\"button\" value=\"Calculate energy\" onclick=\"doFunction();\"\/>\n    <input id=\"Reset\" type=\"button\" value=\"Reset structure\" onclick=\"doFunction();\"\/>\n<\/div>\n<div>\n    <input id=\"ManDist\" type=\"button\" value=\"Enter distances\" onclick=\"doFunction();\"\/> \n    <input id=\"Results\" type=\"button\" value=\"Load results\" onclick=\"doFunction();\"\/>\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-a49b8ee html-block elementor-widget elementor-widget-html\" data-id=\"a49b8ee\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div class=\"html-block-section table-energy\">\n<table> \n    <tr> \n        <td>Energy: <\/td>  \n        <td id=\"result\"><b><span id=\"energy\"><\/span><\/b><span class=\"spinner\"><\/span><\/td>\n    <\/tr>\n<\/table>\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t<div class=\"elementor-column elementor-col-50 elementor-top-column elementor-element elementor-element-5c633b0\" data-id=\"5c633b0\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-6efee52 html-block elementor-widget elementor-widget-html\" data-id=\"6efee52\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div>\n    <label class=\"checkbox-container\">Show table of results\n        <input type=\"checkbox\" id=\"check_table\">\n        <span class=\"checkmark\"><\/span>\n    <\/label>\n<\/div>\n<div id=\"divtable\" class=\"html-block-section\"  style=\"width:auto;height:300px;\">\n    <table id=\"datatable\" class=\"display\"><\/table>\n<\/div>\n<div class=\"html-block-section\">\n    <label class=\"checkbox-container\">Show graph <span id=\"2d_info\"><\/span>\n        <input type=\"checkbox\" id=\"check_scatter\" onchange=\"get_scatter(this)\"> \n        <span class=\"checkmark\"><\/span>\n    <\/label>\n<\/div>\n<div id=\"scatter\" class=\"html-block-section\" style=\"width:auto;height:400px;\"><\/div>\n<div id=\"div_3Dscatter\" class=\"html-block-section\">\n    <label class=\"checkbox-container\">Show 3D-graph\n        <input type=\"checkbox\" id=\"check_3Dscatter\" onchange=\"get_3Dscatter(this)\">\n        <span class=\"checkmark\"><\/span>\n    <\/label>\n<\/div>\n<div id=\"3Dscatter\" class=\"html-block-section\" style=\"width:auto;height:500px;\"><\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<section class=\"elementor-section elementor-top-section elementor-element elementor-element-c99c0fe elementor-section-boxed elementor-section-height-default elementor-section-height-default\" data-id=\"c99c0fe\" data-element_type=\"section\" data-e-type=\"section\" data-settings=\"{&quot;background_background&quot;:&quot;classic&quot;}\">\n\t\t\t\t\t\t<div class=\"elementor-container elementor-column-gap-default\">\n\t\t\t\t\t<div class=\"elementor-column elementor-col-100 elementor-top-column elementor-element elementor-element-2e9be90\" data-id=\"2e9be90\" data-element_type=\"column\" data-e-type=\"column\">\n\t\t\t<div class=\"elementor-widget-wrap elementor-element-populated\">\n\t\t\t\t\t\t<div class=\"elementor-element elementor-element-e87a75d html-block elementor-widget elementor-widget-html\" data-id=\"e87a75d\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"html.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t<div id=\"outfile\">\n...\n<\/div>\n<div>\n    <!--input id=\"input\" type=\"file\"\/-->\n    <div class=\"file-input\" id=\"divInput\">\n        <input type=\"file\" id=\"file\" class=\"file\">\n        <label for=\"file\">Choose file<\/label>\n    <\/div>\n    <div id=\"Zufall_div\">\n        <label class=\"checkbox-container\">Zufallsrechnungen\n            <input id=\"Zufall\" type=\"checkbox\" onclick=\"doFunction();\" \/>\n            <span class=\"checkmark\"><\/span>\n        <\/label>\n    <\/div>\n    <div class=\"html-block-section\">\n        <label class=\"checkbox-container\">animation\n            <input id=\"Animation\" type=\"checkbox\" value=\"Ergebnisse animieren\" onclick=\"doFunction();\"\/>\n            <span class=\"checkmark\"><\/span>\n        <\/label>\n    <\/div>\n<\/div>\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t<div class=\"elementor-element elementor-element-55a14a2 elementor-widget elementor-widget-text-editor\" data-id=\"55a14a2\" data-element_type=\"widget\" data-e-type=\"widget\" data-widget_type=\"text-editor.default\">\n\t\t\t\t<div class=\"elementor-widget-container\">\n\t\t\t\t\t\t\t\t\t<p>Quantum chemical program ORCA: Neese, F. WIREs Comput. Mol. Sci. 2012, 2, 1, 73-78.<\/p>\t\t\t\t\t\t\t\t<\/div>\n\t\t\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/div>\n\t\t\t\t\t<\/div>\n\t\t<\/section>\n\t\t\t\t<\/div>","protected":false},"excerpt":{"rendered":"<p>Computerchemische Experimente Mit diesem Programm k\u00f6nnen die Energien von beliebigen chemischen Systemen berechnet werden. Chemische Struktur (System) ausw\u00e4hlen. &#8222;Energien berechnen&#8220; klicken. In der rechten Spalte Auswertungsansicht w\u00e4hlen. System: H2 Cl2 Cl2+H&middot; H2+Cl&middot; \u00c4u\u00dfere Atome fixiert Lineare Anordnung Energie: Ergebnistabelle anzeigen Ergebnisgraph anzeigen 3D-Graph anzeigen &#8230; Datei w\u00e4hlen Zufallsrechnungen Animation Quantenchemie-Programm ORCA: Neese, F. WIREs Comput. [&hellip;]<\/p>\n","protected":false},"author":2,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"inline_featured_image":false,"footnotes":""},"class_list":["post-788","page","type-page","status-publish","hentry"],"_links":{"self":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages\/788","targetHints":{"allow":["GET"]}}],"collection":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages"}],"about":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/types\/page"}],"author":[{"embeddable":true,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/users\/2"}],"replies":[{"embeddable":true,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/comments?post=788"}],"version-history":[{"count":72,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages\/788\/revisions"}],"predecessor-version":[{"id":1128,"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/pages\/788\/revisions\/1128"}],"wp:attachment":[{"href":"https:\/\/comp-chem-lab.de\/en\/wp-json\/wp\/v2\/media?parent=788"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}