1. Barcelona Supercomputing Center

Browsing by Subject Dehydrogenation

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Showing results 1 to 20 of 22  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Apr-20202Garcia Melchor, MaxGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.55268078; Eh
thumbnail.jpeg28-Apr-2020BH_act-productGarcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.47989404; Eh
thumbnail.jpeg28-Apr-2020Co-cat-pyGarcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-2080.52560483; Eh
thumbnail.jpeg28-Apr-2020H2Garcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D,P) GEN-1.17505517307; Eh
thumbnail.jpeg28-Apr-2020I1Garcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1832.26161137; Eh
thumbnail.jpeg28-Apr-2020I2Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.50917216; Eh
thumbnail.jpeg28-Apr-2020I3Garcia Melchor, MaxGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1915.50648852; Eh
thumbnail.jpeg28-Apr-2020I4Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1998.73233367; Eh
thumbnail.jpeg28-Apr-2020I5Garcia Melchor, MaxGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XDSDD 6-31G(D) 6-31+G(D) 6-31G(D,P) GEN-1916.70245683; Eh
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
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
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
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
Showing results 1 to 20 of 22  next >