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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
Login required31-May-2018ScGdC2@C1(36652)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.50153281; Eh
Login required31-May-2018ScGdC2@C1(39631)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.52842690; Eh
Login required31-May-2018ScGdC2@C2v(39705)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.52717263; Eh
Login required31-May-2018ScGdC2@C2v(9)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.55479204; Eh
Login required31-May-2018ScGdC2@C3v(8)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.55508098; Eh
Login required31-May-2018ScGdC2@Cs(6)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.55416604; Eh
Login required31-May-2018ScGdO@C1(34647)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.27615121; Eh
Login required31-May-2018ScGdO@C1(36652)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.26692325; Eh
Login required31-May-2018ScGdO@C1(39631)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.28700673; Eh
Login required31-May-2018ScGdO@C2v(39705)-C82_Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.30271180; Eh
Login required31-May-2018ScGdO@C2v(9)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.33984590; Eh
Login required31-May-2018ScGdO@C3v(8)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.34336247; Eh
Login required31-May-2018ScGdO@Cs(6)-C82Abella, LauraADF; 2013; 01Geometry optimizationDFTTZP; TZ2P-27.34102115; Eh
thumbnail.jpeg10-Mar-2021/SILVER 1apin-AgMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDLANL2DZ 6-31G(D,P) GENECP-1998.8175489; Eh
thumbnail.jpeg10-Mar-2021/SILVER 2a2pin-AgMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-2409.42769372; Eh
thumbnail.jpeg10-Mar-2021/SILVER 33pin-AgMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XDLANL2DZ 6-31G(D,P) GENECP-2820.0362567; Eh
thumbnail.jpeg10-Mar-2021/SILVER/TS 1apin-Ag-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-2113.27363144; Eh
thumbnail.jpeg10-Mar-2021/SILVER/TS 2a2pin-Ag-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-2523.87545251; Eh
thumbnail.jpeg10-Mar-2021/SILVER/TS 33pin-Ag-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-2934.48172686; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/iPrOH A-iPrOHMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-937.544014324; Eh