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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 1cpin-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-773.856760396; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 2a2pin-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-953.476396803; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 2a2pin-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-953.462619255; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 33dan-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1691.16494851; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 33dan-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-1691.13346618; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 33pin-aductMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1364.08483438; Eh
thumbnail.jpeg10-Mar-2021/ANIONIC/TS 33pin-TSMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XDLANL2DZ 6-31G(D,P) GENECP-1364.06403122; Eh
thumbnail.jpeg18-Mar-2016APP1_iso103625Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.78559129; Eh
thumbnail.jpeg18-Mar-2016APP1_iso116584Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.77861309; Eh
thumbnail.jpeg18-Mar-2016APP1_iso124451Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.77686954; Eh
thumbnail.jpeg18-Mar-2016APP2_124337Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.77043136; Eh
thumbnail.jpeg18-Mar-2016APP2_iso103054Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.74072567; Eh
thumbnail.jpeg18-Mar-2016APP3_103648Poblet, Josep M.ADF; 2012; 01Geometry optimizationDFTTZP-30.73850182; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan A2-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1046.58467722; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan A2-BpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1046.59269834; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan BpinBdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-931.378852174; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan E-2Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-720.133086838; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TS-Bpin-to-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1046.56550397; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TSA2-BdanMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Single point StructureRwB97XD6-31G(D,P)-1766.69812951; Eh
thumbnail.jpeg14-Oct-2021/Bpin-Bdan TSA2-BpinMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1766.68924456; Eh