1. Barcelona Supercomputing Center

Browsing by Author Mu, Manting

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Showing results 61 to 80 of 446 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg16-Mar-2023/Anisole-lowest-energypath TS11aMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1438.36206832; Eh
thumbnail.jpeg16-Mar-2023/Anisole-lowest-energypath TS2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2399.76779943; Eh
thumbnail.jpeg16-Mar-2023/Anisole-lowest-energypath TS21aMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2399.78417920; Eh
thumbnail.jpeg16-Mar-2023/Anisole-lowest-energypath TS3Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization TSUwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2297.30649769; Eh
thumbnail.jpeg5-May-2023/BrF CoNa2-prod-BrF2Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2754.71848942; Eh
thumbnail.jpeg5-May-2023/BrF CoNa2-prod-BrF3Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2754.71725352; Eh
thumbnail.jpeg5-May-2023/BrF CoNa2-prod-BrF4Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2754.71561726; Eh
thumbnail.jpeg5-May-2023/BrF CoNa2-prod-BrFbMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2754.71561698; Eh
thumbnail.jpeg5-May-2023/BrF NaCo-Int-2BrF-HMDS-NaBrBrMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2090.94224515; Eh
thumbnail.jpeg5-May-2023/BrF NaCo-Int-2BrF-HMDS-NaBrFMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2090.94231606; Eh
thumbnail.jpeg5-May-2023/BrF NaCo-Int-2BrF-HMDS-NaFF-dispfbbffb-dispbbbMu, MantingGaussian; 16; ES64L-G16RevB.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2090.94090312; Eh
thumbnail.jpeg5-May-2023/BrF NaCo-Int-HMDS-2BrF_NaBrMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2090.95621666; Eh
thumbnail.jpeg5-May-2023/BrF NaCo-Int-HMDS-2BrF_NaFMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2090.95937532; Eh
thumbnail.jpeg5-May-2023/BrF NaCoHMDS-prod-brBrF1Mu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2509.08447452; Eh
thumbnail.jpeg5-May-2023/BrF NaCoHMDS-prod-brBrF2b-dispbbbMu, MantingGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2509.07873354; Eh
thumbnail.jpeg5-May-2023/BrF NaCoHMDS-prod-tBrF-dispbbfbbMu, MantingGaussian; 09; ES64L-G09RevD.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2509.09019372; Eh
Login required8-Apr-2024cat-LiMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-936.970398871; Eh
Login required8-Apr-2024cat-NaMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31+G(D,P) GEN-1091.69637279; Eh
thumbnail.jpeg5-May-2023/Cl CoNa2-prod-Cl3b-dispffbMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-7375.30749414; Eh
thumbnail.jpeg5-May-2023/Cl NaCo-Int-2Cl3-HMDSMu, MantingGaussian; 16; ES64L-G16RevC.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-4401.25460493; Eh
Showing results 61 to 80 of 446 < previous   next >