1. Barcelona Supercomputing Center

Browsing by Subject Cooperative effects

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Showing results 1 to 20 of 148  next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg19-Mar-2021Fe-2TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-940.368481810; Eh
thumbnail.jpeg19-Mar-2021Fe-anisole-2TMPMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1287.07432208; Eh
thumbnail.jpeg19-Mar-2021Fe-anisole-TMP-HMDSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1751.86602443; Eh
thumbnail.jpeg19-Mar-2021Fe-I1Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2598.18280926; Eh
thumbnail.jpeg19-Mar-2021Fe-I2Mu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2598.19617098; Eh
thumbnail.jpeg19-Mar-2021Fe-PMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1724.29439345; Eh
thumbnail.jpeg19-Mar-2021Fe-RMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1869.96176560; Eh
thumbnail.jpeg19-Mar-2021Fe-TMP-HMDSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-1405.15305069; Eh
thumbnail.jpeg19-Mar-2021Fe-TSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2598.15008518; Eh
thumbnail.jpeg19-Mar-2021Fe2-PMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3594.32416566; Eh
thumbnail.jpeg19-Mar-2021Fe2-RMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3739.98626521; Eh
thumbnail.jpeg19-Mar-2021Fe2-TSMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-4468.14096521; Eh
thumbnail.jpeg6-Aug-2022/intermediates Na2-1benMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2303.35362248; Eh
thumbnail.jpeg6-Aug-2022/intermediates Na3-HMDS3-disp-f-prodMu, MantingGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2961.10050710; Eh
thumbnail.jpeg6-Aug-2022/intermediates Na3-HMDS3-disp-f-prod-2C6F5Mu, MantingGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumRwB97XD6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2815.43760846; Eh
thumbnail.jpeg6-Aug-2022/intermediates NaCo-3HMDS-C6F5Hb-disp-b2-reoptMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-3655.43445724; Eh
thumbnail.jpeg6-Aug-2022/intermediates NaCo-3HMDS-XRD-BenMu, MantingGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN-3159.40249640; Eh
thumbnail.jpeg6-Aug-2022/intermediates NaCo-Int-2brC6F5-HMDS-newMu, MantingGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2635.87850234; Eh
thumbnail.jpeg6-Aug-2022/intermediates NaCo-Int-3C6F5bMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31+G(D,P) GEN-2490.21730671; Eh
thumbnail.jpeg6-Aug-2022/intermediates NaCo-Int-HMDS-2C6F5-disp-bMu, MantingGaussian; 09; EM64L-G09RevA.02Geometry optimization MinimumUwB97XDLANL2DZ 6-31G(D,P) 6-31G(D) 6-31+G(D) GEN-2635.89688644; Eh
Showing results 1 to 20 of 148  next >