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5 results for “SN2”
Spatially averaged metocean data at Utsira Nord (UN) and Sørlige Nordsjø II (SN2) with NORA3 (1982-2022)
<h3>Overview</h3><p>This dataset provides<strong> spatially averaged </strong>metocean data at Utsira Nord (UN) and Sørlige Nordsjø II (SN2) offshore site. The data span from 1982 to 2022 with a temporal resolution of 1 h and are formatted in NetCDF4. The data are valuable for a range of applications including, but not limited to, offshore engineering, marine renewable energy, climate studies, and environmental monitoring. The mean wind speed and mean direction data are provided at eight altitudes from 10 m to 750 m above sea level.</p><h3>Data Description</h3><p>The dataset is organised into NetCDF files with the following variables:</p><h3>Dataset Variables and Dimensions</h3><h4>Time-Dependent Variables</h4><p><strong>Wind Direction Variables</strong> (Dir_median, Dir_q1, Dir_q99, Dir_q25, Dir_q75): Represent the mean wind direction at different percentiles, and are measured in degrees.</p><p><strong>Wind Speed Variables</strong> (U_median, U_q1, U_q99, U_q25, U_q75): Indicate the mean wind speed at different percentiles, and are measured in metres per second (m/s).</p><p><strong>Wave Height Variables</strong> (hs_median, hs_q1, hs_q99, hs_q25, hs_q75): Denote the significant wave height at different percentiles, and are measured in metres (m).</p><p><strong>Wave Period Variables</strong> (tp_median, tp_q1, tp_q99, tp_q25, tp_q75): Capture the peak wave period at various percentiles, and are measured in seconds (s).</p><p><strong>Friction Velocity Variables</strong> (u_star_median, u_star_q1, u_star_q99, u_star_q25, u_star_q75): Represent the friction velocity at different percentiles, and are measured in metres per second (m/s).</p><p><strong>Wave Heading Variables</strong> (wd_median, wd_q1, wd_q99, wd_q25, wd_q75): Indicate the wave heading at different percentiles, and are measured in degrees.</p><h4>Static Variables</h4><ul><li><strong>Height Variable</strong> (z): Specifies the height above the surface, measured in metres (m). The dataset includes 8 levels: [10, 20, 50, 100, 150, 250, 500, 750].</li></ul><h4>Time Variable</h4><ul><li><strong>Time Variable</strong> (time): Represents time in hours since 1970-01-01 00:00:00.</li></ul><h4>Data Dimensions</h4><ul><li><strong>Dimensions</strong>:<ul><li>time: 359400</li><li>z: 8</li></ul></li></ul><h4>Data Types</h4><ul><li>The primary data type for these variables is double.</li></ul><h4>Usage</h4><p>The NetCDF files can be accessed and manipulated using various programming languages that have NetCDF libraries, such as Python, MATLAB, R, and others. The dataset is suitable for both academic research and industrial applications.</p><p> </p><p> </p>
SN2 reactions
<p>This dataset probes chemical reactions of methyl halides with halide anions, i.e. <br> X- + CH3Y -> CH3X + Y-, and contains structures for all possible combinations of <br> X,Y = F, Cl, Br, I. The dataset also includes various structures for several smaller <br> molecules that can be formed in fragmentation reactions, such as CH3X, HX, CHX or <br> CH2X- as well as geometries for H2, CH2, CH3+ and XY interhalogen compounds. In total, <br> the dataset provides reference energies, forces, and dipole moments for 452709 structures <br> calculated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory [1-4] using the ORCA 4.0.1 <br> code [5,6]. </p> <p>For more details, see https://arxiv.org/abs/1902.08408.</p> <p>[1] Grimme, S.; Antony, J.; Ehrlich, S. and Krieg, H. J. Chem. Phys. 132, 154104 (2010).<br> [2] Kozuch, S.; Gruzman, D. and Martin, J. M. J. Phys. Chem. C 114, 20801-20808 (2010).<br> [3] Grimme, S.; Ehrlich, S. and Goerigk, L. J. Comput. Chem. 32, 1456-1465 (2011).<br> [4] Weigend, F. and Ahlrichs, R. Phys. Chem. Chem. Phys. 7, 3297-3305 (2005).<br> [5] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 2, 73-78 (2012).<br> [6] Neese, F. Wiley Interdiscip. Rev. Comput. Mol. Sci. 8, e1327 (2018).</p>
SN2 Reactions (QCArchive View Formatted)
<p>Data curated by the QCArchive team, originally sourced from quantum-machine.org.</p> <p>S<sub>N</sub>2 reactions of methyl halides with halide anions for the halides F, Cl, Br, and I. Structures are generated by high-temperature molecular dynamics evaluated at the DSD-BLYP-D3(BJ)/def2-TZVP level of theory, and include molecules of the following types: CH<sub>3</sub>X, CH<sub>3</sub>X + Y<sup>-</sup>, HX, CHX, CH<sub>2</sub>X<sup>-</sup>, H<sub>2</sub>, CH<sub>2</sub>, CH<sub>3</sub><sup>+</sup>, and XY where X and Y are halides. </p> <p>For more information, see http://qcarchive.molssi.org/apps/ml_datasets/.</p>
Raw NMR FID Data for Iodide Enhanced the Production of Pseurotin D over Pseurotin A by Inverting the Preference of SN2 versus SN2′ Competition in the Last Non-Enzymatic Biosynthetic Step
<p>This is a NMR FID data for manuscript titled "Iodide Enhanced the Production of Pseurotin D over Pseurotin A by Inverting the Preference of SN2 versus SN2′ Competition in the Last Non-Enzymatic Biosynthetic Step", which is currently under review.</p>
Mitigating Sn Loss via Anion Substitution in the Cu2+-Sn2+ precursor system for Cu2ZnSn(S, Se)4 solar cells
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