cometadata/datacite-titles-descriptions-related-identifiers huggingface dataset:
DOI: 10.5517/ccdc.csd.cc2ly1p9
title: CCDC 2411201: Experimental Crystal Structure Determination

description: Related Article: Schwarze, Thomas, Sperlich, Eric, Kelling, Alexandra|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lyb63
title: CCDC 2411465: Experimental Crystal Structure Determination

description: Related Article: Youzi Da|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lzkcj
title: CCDC 2412648: Experimental Crystal Structure Determination

description: Related Article: Jiajin Weng|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.15191831
title: The increased environmental niche of dual‐mycorrhizal woody species REPOSITORY
DOI: 10.5281/zenodo.15191921
title: The increased environmental niche of dual‐mycorrhizal woody species REPOSITORY
DOI: 10.5281/zenodo.15193245
title: The increased environmental niche of dual‐mycorrhizal woody species REPOSITORY
DOI: 10.5281/zenodo.15193555
title: Global Pharmaceutical Logistics Market 2024 To 2033

description: Pharmaceutical Logistics Market Size, Trends and Insights By Component (Storage, Transportation, Monitoring Components), By Operation (Seaways, Roadways, Railways, Airways), By Application (Bio Pharma, Chemical Pharma, Speciality Pharma), and By Region - Global Industry Overview, Statistical Data, Competitive Analysis, Share, Outlook, and Forecast 2024–2033.

Reports Description

Global Pharmaceutical Logistics Market was valued at USD 68.5 Billion in 2023 and is expected to reach USD 125.5 Billion by 2032, at a CAGR of 5.5% during the forecast period 2023 – 2032.

Pharmaceutical logistics is the specialist management of a supply chain and shipment operations that is adapted to the specific needs of pharmaceutical products. It entails planning, implementing, and controlling the flow of pharmaceutical commodities from production facilities or suppliers to the destination of usage.

For more information, DOWNLOAD FREE SAMPLE Now at https://www.custommarketinsights.com/request-for-free-sample/?reportid=41853
DOI: 10.5281/zenodo.15193556
title: Global Pharmaceutical Logistics Market 2024 To 2033

description: Pharmaceutical Logistics Market Size, Trends and Insights By Component (Storage, Transportation, Monitoring Components), By Operation (Seaways, Roadways, Railways, Airways), By Application (Bio Pharma, Chemical Pharma, Speciality Pharma), and By Region - Global Industry Overview, Statistical Data, Competitive Analysis, Share, Outlook, and Forecast 2024–2033.

Reports Description

Global Pharmaceutical Logistics Market was valued at USD 68.5 Billion in 2023 and is expected to reach USD 125.5 Billion by 2032, at a CAGR of 5.5% during the forecast period 2023 – 2032.

Pharmaceutical logistics is the specialist management of a supply chain and shipment operations that is adapted to the specific needs of pharmaceutical products. It entails planning, implementing, and controlling the flow of pharmaceutical commodities from production facilities or suppliers to the destination of usage.

For more information, DOWNLOAD FREE SAMPLE Now at https://www.custommarketinsights.com/request-for-free-sample/?reportid=41853
DOI: 10.5281/zenodo.15191830
title: The increased environmental niche of dual‐mycorrhizal woody species REPOSITORY
DOI: 10.5281/zenodo.15193559
title: The increased environmental niche of dual‐mycorrhizal woody species REPOSITORY
DOI: 10.5517/ccdc.csd.cc2lzqr2
title: CCDC 2412815: Experimental Crystal Structure Determination

description: Related Article: Mehmet Akkurt|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m07lh
title: CCDC 2413306: Experimental Crystal Structure Determination

description: Related Article: Youzi Da|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5281/zenodo.14843081
title: Particle emissions by mechanical treatment of nanocomposites: emission library and applications in exposure and risk assessment

description: Extended data for "Particle Emissions by Mechanical Treatment of Nanocomposites: Emission Library and Applications in Exposure and Risk Assessment"
DOI: 10.5281/zenodo.14843082
title: Particle emissions by mechanical treatment of nanocomposites: emission library and applications in exposure and risk assessment

description: Extended data for "Particle Emissions by Mechanical Treatment of Nanocomposites: Emission Library and Applications in Exposure and Risk Assessment"
DOI: 10.5281/zenodo.14886681
title: Particle emissions by mechanical treatment of nanocomposites: emission library and applications in exposure and risk assessment

description: Extended data for "Particle Emissions by Mechanical Treatment of Nanocomposites: Emission Library and Applications in Exposure and Risk Assessment"
DOI: 10.5281/zenodo.15193570
title: Particle emissions by mechanical treatment of nanocomposites: emission library and applications in exposure and risk assessment

description: Extended data for "Particle Emissions by Mechanical Treatment of Nanocomposites: Emission Library and Applications in Exposure and Risk Assessment"
DOI: 10.5517/ccdc.csd.cc2lzsv7
title: CCDC 2412880: Experimental Crystal Structure Determination

description: Related Article: Louiza Ouksel, Riadh BOURZAMI, Kiche Rima|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2m09ts
title: CCDC 2413375: Experimental Crystal Structure Determination

description: Related Article: Riadh Bourzami, Kiche Rima, Louiza Ouksel|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lzsw8
title: CCDC 2412881: Experimental Crystal Structure Determination

description: Related Article: Riadh BOURZAMI, Louiza Ouksel, Kiche Rima|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lzszc
title: CCDC 2412884: Experimental Crystal Structure Determination

description: Related Article: Riadh BOURZAMI|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lzt0f
title: CCDC 2412885: Experimental Crystal Structure Determination

description: Related Article: Riadh BOURZAMI|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.5517/ccdc.csd.cc2lzt1g
title: CCDC 2412886: Experimental Crystal Structure Determination

description: Related Article: Riadh BOURZAMI|2024|CSD Communication|||
description: An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.
DOI: 10.15468/ndwz6a
title: A New genus of flightless leafhoppers (Hemiptera: Cicadellidae: Megophthalminae) from the Páramo of Northern South America

description: This dataset contains the digitized treatments in Plazi based on the original journal article Dietrich, Christopher H. (2022): A New genus of flightless leafhoppers (Hemiptera: Cicadellidae: Megophthalminae) from the Páramo of Northern South America. Zootaxa 5141 (3): 270-276, DOI: 10.11646/zootaxa.5141.3.4AbstractDiablophthalmus, gen. nov., is described and illustrated based on two new species, D. wygodzinskyorum sp. n., and D. marmoratus sp. n. from Páramo habitats in Colombia. These insects are the first recorded members of tribe Megophthalmini from South America. Morphologically convergent features shared with other soil-dwelling Membracoidea are discussed.
DOI: 10.14469/hpc/11757
title: BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @B3LYP+GD3+BJ, Def2-SVPP, benzylamine, G = -2673.143971

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11914
title: 8: o-Cl-Ph-B two boron, + benzylamine on B, -3,462.148423 =&gt; OMe to OH -2329.084874

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11955
title: 2B-2amine, Product =&gt; -3115.370930 OMe =&gt; OH, G = -3076.118882

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11960
title: TS3 C-O break, Def2-SVPP, using (OH)B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 =&gt; -1958.463329

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11964
title: Single-B(OH), two-amine TS without methanol -2324.291290 ==&gt; -2324.291785 ==&gt; -2285.047450

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11985
title: TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==&gt; -2749.497049

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12000
title: TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==&gt; -2749.497049 benzyl/BOH l rotamer G =-2749.493269

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12001
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; OH rotamer,G = -3076.085776

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12005
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; o-Cl rotamer to HOB H-bond? ==&gt; -3076.086123

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12007
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; o-Cl rotamer to HOB H-bond? ==&gt; -3076.086123 =&gt; Benzyl rotamer -3076.089033

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12008
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; o-Cl rotamer to HOB H-bond? ==&gt; -3076.086123 =&gt; Benzyl rotamer -3076.089033 =&gt; benzyl rotamer G = -3076.090066

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12015
title: TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==&gt; -2749.497049 =&gt; 1 extra water -2825.849312 =&gt; -2825.850035

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12018
title: TS5, o-Cl-Ph-B(OH) two boron new TS new aryl rotamers G =-2788.745343 ==&gt; -2749.497049 =&gt; 1 extra water G = -2825.850035

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12032
title: TS7: o-Cl-Ph-B three boron + second benzylamine on B, OMe to OH, G = -3076.090066 ==&gt; -3867.124187

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12191
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==&gt; -3867.124187 G = -4193.712408 + 3H2O =&gt; -4,422.745227 + extra water Def2-TZVPP -4273.884432

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12194
title: o-Cl-Ph(OH)2 =&gt; trimer, Def2-TZVPP, rotamer, G = -2451.135464

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12195
title: o-Cl-Ph(OH)2 =&gt; trimer, Def2-TZVPP, G = -2451.135468

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12196
title: PhB(OH)2-NH2NBz+2H2O Def2-TZVPP, G = -1347.909141

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12197
title: NH2NBz+ Methoxide, Def2-TZVPP, G = -442.201010

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12198
title: PhB(OH)2-NH2NBz+ Methoxide, Def2-TZVPP, G = -1310.248501

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12217
title: TS7: o-Cl-Ph-B(OH)2, three boron + three amine + water wB97XD/Def2-TZVPP, TS G = -4272.552994

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12242
title: TS5, o-Cl-Ph-B(OH)2, two boron one amine TZVPP -2828.387051 rotamer 2 with two water, Def2-TZVPP TS G = -2904.851973 ==&gt; -4,426.804082

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12246
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water Def2-TZVPP, rotamer 3 G = -4273.886264

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12247
title: TS7: o-Cl-Ph-B two boron + three benzylamine on B + extra water rotamer 10 (pi-facial h-bond) - Def2-TZVPP G = -3482.311705 (-3482.320045)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12249
title: TS5, o-Cl-Ph-B(OH)2, two boron one amine TZVPP -2828.387051 rotamer 2 with two water, Def2-TZVPP TS G = -2904.852347

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12250
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 9 liberated Def2-TZVPP -G = -4273.884714

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12254
title: TS5, o-Cl-Ph-B(OH)2, two boron one amine rotamer 3 with one water, Def2-TZVPP TS G = -2828.381979 (-2828.387051)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12259
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 11, Def2-TZVPP G = -4273.884978

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12309
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 16, added pi-facial bond ==&gt; Def2-TZVPP G = -4273.885190

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12318
title: o-Cl-Phenylboric acid + Benzylamine complex, G = -1194.982599, DG = 5.1 (-1,194.990729 separate)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12344
title: two o-Cl-Phenylboric acid + two Benzylamine complex, Def2-TZVPP, C2 symmetry, G = -2313.502651 = -2,389.973054 DG = 5.3 (Reactant -2,389.981458)

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12346
title: ArB(OH)2-trimer+2 benzylamine, rotamer 1, Def2-TZVPP G =-3105.056214

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12347
title: BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @BwB97XD, benzylamine, + extra water Def2-TZVPP, G = -2751.080785

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12362
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP (rot 1 E = -3947.64983130), rotamer 4, G = -3946.918705

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12376
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP (rot 1 =-3946.920351), rotamer 6, G = -3946.913484

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12392
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP (rot 1 E = -3947.64983130), rotamer 6 G = -3946.913484

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12405
title: White City, reactant complex, 2 benzoic + 1 benzylamine + H2O, G = -1245.275775

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12409
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP, rotamer 5, G = -3946.912031

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12410
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 10 (pi-facial),G = -3946.909963

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12413
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 8, G = -3946.909646

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12414
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP rotamer 7, G = -3946.913623

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12433
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water rotamer 14 (pi-facial H-bond added to rotamer 1) Def2-TZVPP, G = -4273.887707

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12437
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B + extra water Def2-TZVPP, rotamer 5 G = -4273.872876

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12441
title: TS7: o-Cl-Ph-B three boron + two amine, + extra water Def2-TZVPP, rotamer 5, G = -3946.912057

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12444
title: ArB(OH)2-cyclic-polymer using piperazine, TS eliminating H2O, H-bond to O and free water to pi face, TS (G = -2,776.94148 to beat) G = -2776.927860

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12446
title: TS7: o-Cl-Ph-B three boron + two amine, rotamer 3, Def2-TZVPP,( G = -3946.920351) G = -3946.915607

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12479
title: ArB(OH)2-cyclic-trimer+benzoic+amine + H2O-ts rotamer 1 with eliminating H pi-facial, Def2-TZVPP, TS, G = -4273.882242

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11904
title: Dimethoxyl-o-Cl-phenylborate, B3LYP+GD3+BJ/Def2-SVPP, OMe =&gt; OH G = -867.378739

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11913
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/11988
title: TI7: o-Cl-Ph-(OH)2 two boron G = -2788.768493 + second benzylamine on B, G = -3115.355167 =&gt; -3076.104530

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12002
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; Def2-TZVPP G = -3078.891478

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12003
title: White City TS, C-O cleavage, no boron, G = -1167.438205

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12006
title: TS3 C-O break, Def2-SVPP, using B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 =&gt; Boron removal G = -1167.433797

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12009
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; + extra water rotamer 1 G = -3152.442586 =&gt; Benzyl rotamers G = -3152.440292

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12010
title: White City TS3, C-O cleavage, no boron, G = -1167.438205, IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12011
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; + extra water rotamer 1 G = -3152.442586 =&gt; Benzyl rotamers G = -3152.440292

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12012
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; + extra water rotamer 1 G = -3152.442586 ==&gt; G = -3152.443029

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12013
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; + extra water rotamer 1 G = -3152.442586 =&gt; -3152.443029

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12014
title: TS3 C-O break, Def2-SVPP, using (OH)B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 =&gt; -1958.463329 + 1 extra water -2034.816636 == -3,228.764047

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12016
title: TS3 C-O break, Def2-SVPP, using (OH)B-o-Cl-Ph, benzylamine and benzoic acid, rotamer G = -1997.714351 =&gt; -1958.463329 + 1 extra water rotamer =&gt; -2034.815649

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12019
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; + extra water rotamer 1 G = -3152.442586 ==&gt; G = -3152.443029 IRC

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12020
title: SingleB-oCl-OH-TS3-WithAmine, Def2-TZVPPG = -2363.791359

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12021
title: BOB cycle, o-Cl-Ph-B and benzoic acid, TS4 @B3LYP+GD3+BJ, Def2-SVPP, benzylamine, G = -2673.143971 + extra water G = -2749.494753

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12072
title: White City TS, C-O cleavage, no boron, G = -1167.438205 + 1 extra water -1243.785961 = -3,228.767838 ==&gt; TZVPPG = -1245.272441

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12074
title: TS7: o-Cl-Ph-B two boron + second benzylamine on B, OMe to OH, G = -3076.089557 =&gt; + extra water =&gt; extra boron G = -3943.480528 = -4,096.169074

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12080
title: Benzoic acid + benzylamine as complex supermolecule, B3LYP+GD3+BJ, DCM, G = -747.031721 ==&gt; TZVPP G = -747.911749

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12118
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -4,422.745227

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12177
title: o-Cl-Ph-B(OH)2-NH2CH2Ph Def2 TZVPP, G = -1194.982592

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12178
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==&gt; -3867.124187 G = -4193.712408 + 3H2O =&gt; -4,422.745227 + extra water -4270.057975

description: Gaussian 16 (C01) calculation
DOI: 10.14469/hpc/12183
title: TS7: o-Cl-Ph-B three boron + three benzylamine on B, OMe to OH, G = -3076.090066 ==&gt; -3867.124187 G = -4193.712408 + 3H2O =&gt; -4,422.745227 + extra water IRC

description: Gaussian 16 (C01) calculation