{"id":166,"date":"2012-09-14T15:25:39","date_gmt":"2012-09-14T21:25:39","guid":{"rendered":""},"modified":"2012-09-15T13:35:27","modified_gmt":"2012-09-15T04:35:27","slug":"\u30aa\u30ad\u30b7\u30c8\u30b7\u30f3","status":"publish","type":"post","link":"https:\/\/www.cenav.org\/kdb\/?p=166","title":{"rendered":"\u30aa\u30ad\u30b7\u30c8\u30b7\u30f3"},"content":{"rendered":"<h3 id=\"kdb_body\">\u6982\u8981<\/h3>\n<p>\u30da\u30d7\u30c1\u30c9\u9396\u5168\u96fb\u5b50\u8a08\u7b97\u691c\u8a3c<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i166_1.png\" \/><\/p>\n<h3 id=\"kdb_field_sim_model\">\u89e3\u6790\u30e2\u30c7\u30eb<\/h3>\n<p>9\u6b8b\u57fa<\/p>\n<p>134\u539f\u5b50<\/p>\n<p>1NPO\uff1aB<\/p>\n<h3 id=\"kdb_field_calc_condition\">\u8a08\u7b97\u6761\u4ef6<\/h3>\n<p>\u30fbB3LYP\/DZVP<br \/>\n\t\u30fbRKS<br \/>\n\t\u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97<br \/>\n\t\u30fb\u771f\u7a7a\u4e2d\u3001\u30ab\u30a6\u30f3\u30bf\u30fc\u30a4\u30aa\u30f3\u4ed8\u304d<\/p>\n<h3 id=\"kdb_field_exe_env\">\u5b9f\u884c\u74b0\u5883<\/h3>\n<p>CPU:<\/p>\n<p>GPU:<\/p>\n<p>Memory:<\/p>\n<p>HDD:<\/p>\n<h3 id=\"kdb_field_description_simu_case\">\u8a73\u7d30\u8aac\u660e<\/h3>\n<p>\u30da\u30d7\u30c1\u30c9\u9396\u306e\u5168\u96fb\u5b50\u8a08\u7b97\u9054\u6210\u3001QCLO\u306e\u30c1\u30a7\u30c3\u30af<\/p>\n<p><img alt=\"\" src=\"\/kdb\/out\/i166_2.png\" \/><\/p>\n","protected":false},"excerpt":{"rendered":"<p>\u6982\u8981 \u30da\u30d7\u30c1\u30c9\u9396\u5168\u96fb\u5b50\u8a08\u7b97\u691c\u8a3c \u89e3\u6790\u30e2\u30c7\u30eb 9\u6b8b\u57fa 134\u539f\u5b50 1NPO\uff1aB \u8a08\u7b97\u6761\u4ef6 \u30fbB3LYP\/DZVP \u30fbRKS \u30fb\u30a8\u30cd\u30eb\u30ae\u30fc\u4e00\u70b9\u8a08\u7b97 \u30fb\u771f\u7a7a\u4e2d\u3001\u30ab\u30a6\u30f3\u30bf\u30fc\u30a4\u30aa\u30f3\u4ed8\u304d \u5b9f\u884c\u74b0\u5883 CPU: GPU: Memory: [<a title=\"\u4f1a\u54e1\u767b\u9332\u304c\u5fc5\u8981\u3067\u3059\" href=\"https:\/\/www.cenav.org\/kdb\/?p=166\">\u5168\u6587\u3092\u8aad\u3080<\/a>]<\/p>\n","protected":false},"author":46,"featured_media":0,"comment_status":"closed","ping_status":"closed","sticky":false,"template":"","format":"standard","meta":[],"categories":[162,163,54],"tags":[],"_links":{"self":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/166"}],"collection":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/users\/46"}],"replies":[{"embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=166"}],"version-history":[{"count":0,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=\/wp\/v2\/posts\/166\/revisions"}],"wp:attachment":[{"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=166"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=166"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/www.cenav.org\/kdb\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=166"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}