5b69afab7783e202f27ef53256759d8f JouOrgChe_a2021v949p121957.pdf c3d0d5b17582b544c285c81db3f886ab3d93b625 JouOrgChe_a2021v949p121957.pdf c103837430f8c5c9d9c60e0df275d70eea4854ccbfceb6dbccbe5a033a6e10f9 JouOrgChe_a2021v949p121957.pdf Title: How acid can become a dihydrogen complex in water? A DFT study Subject: Journal of Organometallic Chemistry, 949 (2021) 121957. doi:10.1016/j.jorganchem.2021.121957 Keywords: "Dihydrogen complexes"; "pKa"; "Water solvent"; "DFT calculations"; "Discrete-continuum solvation methods" Author: Manuel A. Ortuño Creator: Elsevier Producer: Acrobat Distiller 10.0.0 (Windows) CreationDate: Wed Jul 7 02:59:10 2021 CEST ModDate: Wed Jul 7 02:59:56 2021 CEST Tagged: yes UserProperties: no Suspects: no Form: none JavaScript: no Pages: 10 Encrypted: no Page size: 595.245 x 793.92 pts Page rot: 0 File size: 1803919 bytes Optimized: yes PDF version: 1.7 name type encoding emb sub uni object ID ------------------------------------ ----------------- ---------------- --- --- --- --------- JFOAHO+Gulliver-Bold Type 1C Custom yes yes yes 693 0 JFOAGM+GulliverSCOsF Type 1C Custom yes yes yes 698 0 JFOAFL+MTSY Type 1C Custom yes yes yes 703 0 JFOAFM+Gulliver-Italic Type 1C Custom yes yes yes 708 0 JFNONC+Gulliver Type 1C Custom yes yes yes 713 0 JFNPNN+UniversLTStd Type 1C Custom yes yes yes 718 0 JFOAGN+LucidaSansUnicode22 Type 1C Custom yes yes no 723 0 JFOAIP+RMTMI Type 1C Custom yes yes yes 727 0 JFNOND+dummy-space Type 1C WinAnsi yes yes no 732 0 JFPALI+MTSYB Type 1C Custom yes yes yes 377 0 JFPAJH+TimesNewRomanPSMT-00 Type 1C Custom yes yes yes 382 0 JFPAJG+LMMathSymbols5-Regular Type 1C Custom yes yes yes 387 0 Jhove (Rel. 1.22.1, 2019-04-17) Date: 2021-09-21 02:37:56 CEST RepresentationInformation: JouOrgChe_a2021v949p121957.pdf ReportingModule: PDF-hul, Rel. 1.12.1 (2019-04-17) LastModified: 2021-09-20 20:23:43 CEST Size: 1803919 Format: PDF Version: 1.7 Status: Well-Formed, but not valid SignatureMatches: PDF-hul ID: PDF-HUL-122 ErrorMessage: edu.harvard.hul.ois.jhove.module.pdf.PdfInvalidException: Invalid indirect destination - referenced object 'tb3fn1' cannot be found Offset: 1773126 MIMEtype: application/pdf Profile: Linearized PDF, Tagged PDF PDFMetadata: Objects: 809 FreeObjects: 1 IncrementalUpdates: 1 DocumentCatalog: ViewerPreferences: HideToolbar: false HideMenubar: false HideWindowUI: false FitWindow: false CenterWindow: false DisplayDocTitle: true NonFullScreenPageMode: UseNone Direction: L2R ViewArea: CropBox ViewClip: CropBox PrintArea: CropBox PageClip: CropBox PageLayout: SinglePage PageMode: UseOutlines Outlines: Item: Title: How acid can become a dihydrogen complex in water? A DFT study Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@8646db9 Children: Item: Title: 1 Introduction Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@37374a5e Item: Title: 2 Computational details Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@4671e53b Children: Item: Title: 2.1 Geometries and energies Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@2db7a79b Item: Title: 2.2 pKa computation Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@6950e31 Item: Title: 2.3 Number of solvent molecules Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@b7dd107 Item: Title: 3 Results and discussion Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@42eca56e Children: Item: Title: 3.1 Estimating the cluster size Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@52f759d7 Item: Title: 3.2 Calibrating the method: computing pKa in THF Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@7cbd213e Item: Title: 3.3 Computing pKa in water Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@192d3247 Item: Title: 3.4 Discussing pKa in water Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@3ecd23d9 Item: Title: 4 Conclusions Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@569cfc36 Item: Title: Declaration of Competing Interest Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@43bd930a Item: Title: Acknowledgements Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@33723e30 Item: Title: Supplementary materials Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@64f6106c Item: Title: References Destination: edu.harvard.hul.ois.jhove.module.pdf.PdfSimpleObject@553a3d88 Info: Title: How acid can become a dihydrogen complex in water? A DFT study Author: Manuel A. 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