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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg14-Oct-2021/STEP-A/TFE OCH2CF3Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-452.121681611; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/TFE Product-TFEMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-720.132992475; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/TFE TSA-TFEMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1955.32141469; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/TFE TSB-TFEMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1131.33772164; Eh
thumbnail.jpeg14-Oct-2021/STEP-A/TFE TSC-TFEMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1955.32954942; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH A_Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-898.243857237; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH B_Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-1092.04974297; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH BneopBpin-OMeMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-898.243857237; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH BpinOMeMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-526.323703671; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH TSA_Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1618.34751262; Eh
thumbnail.jpeg14-Oct-2021/STEP-B/MeOH TSB_Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization TSRwB97XD6-31G(D,P)-1618.34229262; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT Ag-PPh3Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1548.15987401; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT BromoethaneMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-92.3950565867; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT CpMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-193.441375390; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT Cp-HMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-194.042296726; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT Cu-PPh3Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1598.54805816; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT FormaldehydeMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-114.461209014; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT LiMaza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XD6-31G(D,P)-7.29236553425; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT Pd-PPh3Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-1544.10831674; Eh
thumbnail.jpeg10-Mar-2021/SUBSTRACT PPh3Maza Quiroga, Ricardo JoséGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D,P) GENECP-701.245503933; Eh