[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"detail-sidebar-cat-0-en-105":3,"doc-seo-657113-105":59,"doc-detail-657113-en":130},{"code":4,"msg":5,"data":6},0,"success",[7,13,18,23,28,33,38,43,48,51,55],{"id":8,"doc_module":4,"doc_module_name":9,"category_name":10,"show_sort_weight":11,"slug":12},1,"Document","Story & Novel",90,"story-novel",{"id":14,"doc_module":4,"doc_module_name":9,"category_name":15,"show_sort_weight":16,"slug":17},2,"Literature",80,"literature",{"id":19,"doc_module":4,"doc_module_name":9,"category_name":20,"show_sort_weight":21,"slug":22},4,"Exam",70,"exam",{"id":24,"doc_module":4,"doc_module_name":9,"category_name":25,"show_sort_weight":26,"slug":27},5,"Comic",60,"comic",{"id":29,"doc_module":4,"doc_module_name":9,"category_name":30,"show_sort_weight":31,"slug":32},6,"Technology",50,"technology",{"id":34,"doc_module":4,"doc_module_name":9,"category_name":35,"show_sort_weight":36,"slug":37},7,"Healthcare",40,"healthcare",{"id":39,"doc_module":4,"doc_module_name":9,"category_name":40,"show_sort_weight":41,"slug":42},8,"Research & Report",30,"research-report",{"id":44,"doc_module":4,"doc_module_name":9,"category_name":45,"show_sort_weight":46,"slug":47},9,"Religion & Spirituality",20,"religion-spirituality",{"id":46,"doc_module":4,"doc_module_name":9,"category_name":49,"show_sort_weight":46,"slug":50},"World Cup","world-cup",{"id":52,"doc_module":4,"doc_module_name":9,"category_name":53,"show_sort_weight":52,"slug":54},10,"Lifestyle","lifestyle",{"id":56,"doc_module":4,"doc_module_name":9,"category_name":57,"show_sort_weight":24,"slug":58},19,"General","general",{"code":4,"msg":60,"data":61},"ok",{"site_id":62,"language":63,"slug":64,"title":65,"keywords":66,"description":67,"schema_data":68,"social_meta":123,"head_meta":125,"extra_data":127,"updated_unix":129},105,"en","natural-bond-orbital-analysis-occupancies-lewis-structure-low-high-strongly-delocalized-structure-accepted","NATURAL BOND ORBITAL ANALYSIS - Occupancies Lewis Structure Low High - Strongly delocalized structure accepted","","Natural Bond Orbital (NBO) analysis presents occupancies and orbital classifications for cycles and Lewis/non-Lewis interactions, including core and valence partitioning. The report compares Lewis, non-Lewis, and Rydberg contributions, quantifying total electron distribution and showing strong delocalization acceptance. It also lists bond orbital and coefficient/hybrid composition details, covering bond, antibond, and lone-pair/ Rydberg-type orbitals across multiple numbered interactions.",{"@graph":69,"@context":122},[70,84,105],{"@type":71,"itemListElement":72},"BreadcrumbList",[73,77,79,82],{"item":74,"name":75,"@type":76,"position":8},"https://docshare.wps.com","Home","ListItem",{"item":78,"name":9,"@type":76,"position":14},"https://docshare.wps.com/document/",{"item":80,"name":40,"@type":76,"position":81},"https://docshare.wps.com/document/research-report/",3,{"item":83,"name":65,"@type":76,"position":19},"https://docshare.wps.com/document/natural-bond-orbital-analysis-occupancies-lewis-structure-low-high-strongly-delocalized-structure-accepted/657113/",{"url":83,"name":65,"@type":85,"image":86,"author":91,"headline":65,"publisher":94,"fileFormat":97,"inLanguage":63,"description":67,"dateModified":98,"datePublished":99,"encodingFormat":97,"isAccessibleForFree":100,"interactionStatistic":101},"DigitalDocument",{"url":87,"@type":88,"width":89,"height":90},"https://docshare.wps.com/thumbnails/natural-bond-orbital-analysis-occupancies-lewis-structure-low-high-strongly-delocalized-structure-accepted/657113.png","ImageObject",300,407,{"name":92,"@type":93},"gewufjwa","Person",{"url":74,"name":95,"@type":96},"DocShare","Organization","application/pdf","2026-10-30","2026-10-26",true,{"@type":102,"interactionType":103,"userInteractionCount":8},"InteractionCounter",{"@type":104},"ViewAction",{"@type":106,"mainEntity":107},"FAQPage",[108,114,118],{"name":109,"@type":110,"acceptedAnswer":111},"What does the report compare in the occupancies section?","Question",{"text":112,"@type":113},"It contrasts occupancies and classifications for Lewis versus non-Lewis structures across cycles, including low/high occupancy labels and related orbital categories.","Answer",{"name":115,"@type":110,"acceptedAnswer":116},"How are total Lewis and non-Lewis contributions summarized?",{"text":117,"@type":113},"The document provides totals for core/valence Lewis contributions and quantifies non-Lewis and Rydberg components as small fractions of the overall electron distribution.",{"name":119,"@type":110,"acceptedAnswer":120},"What is meant by “Strongly delocalized structure accepted”?",{"text":121,"@type":113},"It indicates the analysis accepts a delocalized bonding description, based on the computed distribution between Lewis and non-Lewis contributions.","https://schema.org",{"og:url":83,"og:type":124,"og:title":65,"og:site_name":95,"og:description":67},"article",{"robots":126,"canonical":83},"index,follow",{"doc_id":128,"site_id":62},657113,1792974290,{"code":4,"msg":5,"data":131},{"doc_id":128,"user_id":132,"nickname":92,"user_avatar":133,"doc_module":4,"category_id":39,"category_name":40,"doc_title":65,"doc_description":67,"doc_content":134,"file_id":135,"file_url":136,"file_type":137,"file_size":138,"view_count":8,"is_deleted":4,"is_public":8,"is_downloadable":8,"audit_status":8,"page_count":81,"language":139,"language_code":63,"site_id":62,"html_lang":63,"table_of_contents":140,"faqs":141,"seo_title":142,"seo_description":67,"update_tm":129,"read_time":39},3985747882900,"https://ap-avatar.wpscdn.com/davatar_9964176cb1d06d4a9deccf72a44ae3dc","NATURAL BOND ORBITAL ANALYSIS:  \nOccupancies Lewis Structure Low High  \nOcc . ------------------- ----------------- occ occ  \nCycle Thresh . Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev  \n=============================================================================  \n1(1)  \n2(2)  \n3(3)  \n4(4)  \n5(5)  \n6(6)  \n7(7)  \n8(8)  \n9(9) 10(1)  \n11(2)  \n12(1)  \n13(2)  \n14(1)  \n15(2)  \n16(1)  \n17(2)  \n18(1)  \n1.90 1.90 1.90 1.90 1.90 1.90 1.90 1.90 1.90 1.80 1.80 1.70 1.70 1.60 1.60 1.50 1.50  \n1.80  \n23.26613 22.36333  \n22.90727  \n22.36333  \n22.90727  \n22.36333  \n22.90727  \n22.36333  \n22.90727 23.64454  \n23.64454  \n23.64454  \n23.64454  \n23.64454  \n23.64454  \n23.64454  \n23.64454  \n23.64454  \n0.73387 1.63667  \n1.09273  \n1.63667  \n1.09273  \n1.63667  \n1.09273  \n1.63667  \n1.09273 0.35546  \n0.35546  \n0.35546  \n0.35546  \n0.35546  \n0.35546  \n0.35546  \n0.35546  \n0.35546  \n3 3  \n3 3  \n3 3  \n3 3  \n3 3  \n3 3  \n3 3  \n3 3  \n3 3  \n7 8  \n7 8  \n7 8  \n7 8  \n7 6  \n6 6  \n6 6  \n6 6  \n6 6  \n0 0  \n0 0  \n0 0  \n0 0  \n0 0  \n0 0  \n0 0  \n0 0  \n0 0  \n2 1  \n2 1  \n2 1  \n2 1  \n2 3  \n3 3  \n3 3  \n3 3  \n3 3  \n3 2  \n3 2  \n3 2  \n3 2  \n3 0  \n0 0  \n0 0  \n0 0  \n0 0  \n2 2  \n2 2  \n2 2  \n2 2  \n2 1  \n1 1  \n1 1  \n1 1  \n1 1  \n0.15 1.13 0.15 1.13 0.15 1.13 0.15 1.13 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15 0.15  \n0.15  \nStrongly delocalized structure accepted  \n\n| Core\u003Cbr>Valence Lewis ==================\u003Cbr>Total Lewis | 5.99824 ( 99 . 971% of 6)\u003Cbr>17.64630 ( 98 .035% of 18)============================\u003Cbr>23.64454 ( 98 .519% of 24)\u003Cbr>0.32134 ( 1 .339% of 24) |\n| --- | --- |\n| Valence non-Lewis |  |\n| Rydberg non-Lewis | 0.03413 ( 0 .142% of 24) |\n| ================== | ============================ |\n| Total non-Lewis | 0.35546 ( 1 .481% of 24) |\n\n(Occupancy) Bond orbital/ Coefficients/ Hybrids  \n1. (1 . 99309) BD ( 1) H 1-N 3  \n( 29 .05%) 0 .5390* H 1 s(100 .00%)  \n-1.0000-0.0010  \n( 70 . 95%) 0 .8423* N 3 s( 30 . 92%)p 2 .23( 69 .08%)  \n0.0002-0.5561-0.0020 0.6879 0.0155  \n-0.4660 0.0088-0.0001 0.0000  \n2. (1 . 99322) BD ( 1) H 2-N 3  \n( 28 .52%) 0 .5341* H 2 s(100 .00%)  \n-1.0000-0.0043  \n( 71 .48%) 0 .8454* N 3 s( 30 .20%)p 2 .31( 69 .80%)  \n0.0001-0.5495-0.0009 0.1158 0.0158 0.8273 0.0052 0.0000 0.0000  \n3. (1 . 99828) BD ( 1) N 3-C 4  \n( 64 .15%) 0 .8009* N 3 s( 38 .85%)p 1 .57( 61 .15%)  \n0.0001 0.6233 0.0002 0.7163 0.0027 0.3137 0.0030-0.0002 0.0000  \n( 35 .85%) 0 .5988* C 4 s( 31 . 97%)p 2 .13( 68 .03%)  \n0.0002 0.5648 0.0275-0.7255-0.0624  \n-0.3862-0.0294 0.0000 0.0000  \n4. (1 . 99925) BD ( 1) C  \n( 30 .54%)  \n( 69 .46%)  \n5. (1 . 99802) BD ( 2) C  \n( 34 .10%)  \n( 65 . 90%)  \n6. (1 . 98929) BD ( 1) C  \n4-O 5  \n0 .5526* C  \n0 .8334* O  \n4-O 5  \n0 .5840* C  \n0 .8118* O  \n4-H 6  \n4 s( 0 .00%)p 1 .00(100 .00%) 0.0000-0.0001 0.0000-0.0001 0.0000 0.0000 0.9969-0.0783  \n5 s( 0 .00%)p 1 .00(100 .00%)  \n0.0000 0.0000 0.0000-0.0001  \n0.0000 0.0000 1.0000-0.0005  \n4 s( 32 .78%)p 2 .05( 67 .22%)  \n-0.0001 0.5710 0.0420 0.6800  \n-0.4491-0.0423 0.0002 0.0000 5 s( 41 .37%)p 1 .42( 58 . 63%)  \n0.0000 0.6431 0.0082-0.6560 0.3949-0.0026-0.0001 0.0000  \n0.0000  \n0.0000  \n0.0792  \n0.0051  \n( 58 .88%)  \n( 41 .12%)  \n7. (1 . 99922) CR ( 1) N  \n8. (1 . 99939) CR ( 1) C  \n9. (1 . 99963) CR ( 1) O  \n10. (1 .80683) LP ( 1) N  \n11. (1 . 98262) LP ( 1) O  \n12. (1 .88568) LP ( 2) O  \n13. (0 .00054) RY*( 1) H  \n14. (0 .00174) RY*( 1) H  \n15. (0 .00111) RY*( 1) N  \n16. (0 .00075) RY*( 2) N  \n17. (0 .00028) RY*( 3) N  \n18. (0 .00004) RY*( 4) N  \n19. (0 .01600) RY*( 1) C  \n20. (0 .00686) RY*( 2) C  \n21. (0 .00097) RY*( 3) C  \n0 .7673* C 4  \n0 . 6412* H 6  \n3  \n4  \n5  \n3  \n5  \n5  \n1  \n2  \n3  \n3  \n3  \n3 4  \n4  \n4  \ns( 35 .26%)p 1 .84( 64 .74%)  \n-0.0001 0.5925-0.0393 0.0311 0.0238  \n0.8033-0.0236 0.0001 0.0000 s(100 .00%)  \n0.9999 0.0112 s(100 .00%)p 0 .00( 0 .00%)  \n1.0000 0.0001 0.0000-0.0002 0.0000  \n0.0000 0.0000 0.0000 0.0000 s(100 .00%)p 0 .00( 0 .00%)  \n1.0000 0.0000 0.0000 0.0002 0.0000  \n0.0001 0.0000 0.0000 0.0000 s(100 .00%)p 0 .00( 0 .00%)  \n1.0000 0.0004 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0000 0.","cbCaiqThb5848sG7","https://ap.wps.com/l/cbCaiqThb5848sG7","pdf",142861,"English","# NBO Occupancies and Lewis/Non-Lewis Analysis\n## Valence/Core Partitioning and Delocalization Acceptance\n## Bond Orbital Coefficients and Hybrids","[{\"question\":\"What does the report compare in the occupancies section?\",\"answer\":\"It contrasts occupancies and classifications for Lewis versus non-Lewis structures across cycles, including low/high occupancy labels and related orbital categories.\"},{\"question\":\"How are total Lewis and non-Lewis contributions summarized?\",\"answer\":\"The document provides totals for core/valence Lewis contributions and quantifies non-Lewis and Rydberg components as small fractions of the overall electron distribution.\"},{\"question\":\"What is meant by “Strongly delocalized structure accepted”?\",\"answer\":\"It indicates the analysis accepts a delocalized bonding description, based on the computed distribution between Lewis and non-Lewis contributions.\"}]","NATURAL BOND ORBITAL ANALYSIS - Occupancies Lewis Structure Low High - Strongly delocalized structure accepted | PDF"]