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PDFMetadata: Objects: 1567 FreeObjects: 1 IncrementalUpdates: 0 DocumentCatalog: PageLayout: SinglePage PageMode: UseOutlines Language: en Outlines: Item: Title: 1. Introduction Destination: A1 Item: Title: 2. Previous Studies Destination: A2 Item: Title: 3. Methodology Destination: A3 Children: Item: Title: 3.1. Computational Details and BE Calculation Destination: B1 Item: Title: 3.2. Water Ice Models Destination: B2 Item: Title: 3.3. Calculation of the Desorption Rate Preexponential Factor Destination: B3 Item: Title: 4. Results Destination: A4 Children: Item: Title: 4.1. Binding Energies on the Crystalline Water Ice Model Destination: B4 Children: Item: Title: 4.1.1. DFT//DFT Binding Energies Destination: C1 Item: Title: 4.1.2. ONIOM2 Binding Energies Destination: C2 Item: Title: 4.1.3. DFT//HF-3c Binding Energies Destination: C3 Item: Title: 4.2. Binding Energies on the Amorphous Water Ice Model Destination: B5 Item: Title: 4.3. Desorption Rate Preexponential Factors Destination: B6 Item: Title: 5. Discussion Destination: A5 Children: Item: Title: 5.1. Comparison with Literature Data Destination: B7 Children: Item: Title: 5.1.1. Theoretical Works Using Different Ice Models Destination: C4 Item: Title: 5.1.2. Experimental Works Destination: C5 Item: Title: 5.1.3. Combined Works and Astrochemical Databases Destination: C6 Item: Title: 5.1.4. Theoretical Works Using the Same Ice Models Destination: C7 Item: Title: 5.2. Astrophysical Implications Destination: B8 Children: Item: Title: 5.2.1. Comparison with Astronomical Observations Destination: C8 Item: Title: 5.2.2. The Journey of iCOMs Destination: C9 Item: Title: 6. Conclusions Destination: A6 Item: Title: Appendix A. Computational Details Destination: A7 Children: Item: Title: A.1. Computational Parameters for CRYSTAL17 Destination: B9 Item: Title: A.2. Details of Binding Energy Calculations Destination: B10 Children: Item: Title: A.2.1. BSSE Correction Destination: C10 Item: Title: A.2.2. ZPE Correction Destination: C11 Item: Title: Appendix B. Crystalline Adsorption Geometries Destination: A8 Item: Title: Appendix C. Data for Comparison with Theoretical and Experimental Studies Destination: A9 Item: Title: References Destination: A10 Info: Title: Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation Author: Harjasnoor Kakkar Subject: The Astrophysical Journal, 993(2025) . doi:10.3847/1538-4357/ae064a Keywords: Creator: IOPP CreationDate: Thu Oct 30 12:45:59 CET 2025 ModDate: Thu Oct 30 12:46:21 CET 2025 ID: 0xb7f9979f4a5d115dca5d6fc1a80dce5d, 0x89164b64f16b4db0a087b8de460f13f1 Filters: FilterPipeline: FlateDecode Fonts: Type0: Font: BaseFont: IBPFJX+Euclid Encoding: Identity-H ToUnicode: true Type1: Font: BaseFont: XZFUPS+STIXGeneral-Italic FontSubset: true FirstChar: 1 LastChar: 1 FontDescriptor: FontName: XZFUPS+STIXGeneral-Italic Flags: Nonsymbolic, Italic FontBBox: -970, -305, 1429, 1023 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true Font: BaseFont: EIVUDI+STIXGeneral-Regular FontSubset: true FirstChar: 1 LastChar: 4 FontDescriptor: FontName: EIVUDI+STIXGeneral-Regular Flags: Nonsymbolic FontBBox: -970, -443, 2000, 1023 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true Font: BaseFont: CQEFLI+TimesLTStd-Italic FontSubset: true FirstChar: 1 LastChar: 57 FontDescriptor: FontName: CQEFLI+TimesLTStd-Italic Flags: Nonsymbolic, Italic FontBBox: -169, -217, 1010, 883 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true Font: BaseFont: XWRAMJ+TimesLTStd-Bold FontSubset: true FirstChar: 1 LastChar: 50 FontDescriptor: FontName: XWRAMJ+TimesLTStd-Bold Flags: Nonsymbolic, ForceBold FontBBox: -168, -218, 1012, 935 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true Font: BaseFont: GHYJYF+TimesRomanSC&OSF FontSubset: true FirstChar: 1 LastChar: 17 FontDescriptor: FontName: GHYJYF+TimesRomanSC&OSF Flags: Nonsymbolic FontBBox: -168, -218, 994, 898 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true Font: BaseFont: UBAMAT+TimesLTStd-Roman FontSubset: true FirstChar: 1 LastChar: 89 FontDescriptor: FontName: UBAMAT+TimesLTStd-Roman Flags: Nonsymbolic FontBBox: -168, -218, 1000, 898 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true Font: BaseFont: QGTHZP+STIX-Regular FontSubset: true FirstChar: 1 LastChar: 2 FontDescriptor: FontName: QGTHZP+STIX-Regular Flags: Nonsymbolic FontBBox: -970, -486, 2208, 1023 FontFile3: true EncodingDictionary: BaseEncoding: WinAnsiEncoding Differences: true ToUnicode: true TrueType: Font: BaseFont: VXPNDZ+EuclidMathTwo FontSubset: true FirstChar: 133 LastChar: 133 FontDescriptor: FontName: VXPNDZ+EuclidMathTwo Flags: Symbolic FontBBox: -64, -532, 1348, 1072 FontFile2: true ToUnicode: true Font: BaseFont: QAJCRD+EuclidSymbol FontSubset: true FirstChar: 42 LastChar: 177 FontDescriptor: FontName: QAJCRD+EuclidSymbol Flags: Symbolic FontBBox: -230, -316, 1147, 1014 FontFile2: true ToUnicode: true Font: BaseFont: BEFDUX+EuclidSymbol-Italic FontSubset: true FirstChar: 100 LastChar: 115 FontDescriptor: FontName: BEFDUX+EuclidSymbol-Italic Flags: Symbolic, Italic FontBBox: -230, -340, 1216, 1014 FontFile2: true ToUnicode: true Font: BaseFont: ELVIPO+EuclidExtra FontSubset: true FirstChar: 76 LastChar: 76 FontDescriptor: FontName: ELVIPO+EuclidExtra Flags: Symbolic FontBBox: -126, -327, 1573, 962 FontFile2: true ToUnicode: true CIDFontType2: Font: BaseFont: IBPFJX+Euclid CIDSystemInfo: Registry: Adobe Registry: Identity Supplement: 0 FontDescriptor: FontName: IBPFJX+Euclid Flags: Nonsymbolic FontBBox: -40, -252, 1026, 898 FontFile2: true XMP: application/pdf http://dx.doi.org/10.3847/1538-4357/ae064a IOP Publishing The Astrophysical Journal, 993(2025) . doi:10.3847/1538-4357/ae064a Binding Energies of Interstellar Complex Organic Molecules on Water Ice Surfaces: A Quantum Chemical Investigation Harjasnoor Kakkar Berta Martínez-Bachs Cecilia Ceccarelli Piero Ugliengo Albert Rimola 10.3847/1538-4357/ae064a http://dx.doi.org/10.3847/1538-4357/ae064a journal The Astrophysical Journal © 2025. The Author(s). 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