1. Barcelona Supercomputing Center

Browsing by Author Garcia Melchor, Max

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Showing results 21 to 40 of 40 < previous 
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-2020I6Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1916.70256490; Eh
thumbnail.jpeg28-Apr-2020I7Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1997.58985243; Eh
thumbnail.jpeg28-Apr-2020I8Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1997.59866895; Eh
thumbnail.jpeg28-Apr-2020NH2-BH2Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-82.0200691210; Eh
thumbnail.jpeg28-Apr-2020NH3-BH3Garcia Melchor, MaxGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31+G(D) 6-31G(D,P) 6-31G(D) GEN-83.1961458290; Eh
thumbnail.jpeg28-Apr-2020pyridineGarcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-248.202446809; Eh
Login required29-Mar-2020Scan-TS3-noAsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Single point Minimum-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-11051.5263886; Eh
Login required29-Mar-2020trans-Rh-Cl-CO-2AsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-6539.45299943; Eh
Login required29-Mar-2020trans-Rh-Rf-CO-2AsPh3Garcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-7527.59469591; Eh
thumbnail.jpeg28-Apr-2020TS-assoc-NH_actGarcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-2163.67092640; Eh
thumbnail.jpeg28-Apr-2020TS-BH_actGarcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.47292821; Eh
thumbnail.jpeg28-Apr-2020TS1Garcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.49048819; Eh
Login required29-Mar-2020TS1-AsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-13979.6908342; Eh
Login required29-Mar-2020TS1-noAsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-11051.5009392; Eh
thumbnail.jpeg28-Apr-2020TS2Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1998.71424446; Eh
Login required29-Mar-2020TS2-AsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-13979.6884774; Eh
Login required29-Mar-2020TS2-noAsPh3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-11051.5121270; Eh
thumbnail.jpeg28-Apr-2020TS3Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1916.67830272; Eh
thumbnail.jpeg28-Apr-2020TS4Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1916.68733140; Eh
thumbnail.jpeg28-Apr-2020TS5Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1997.54407607; Eh
Showing results 21 to 40 of 40 < previous