1. Barcelona Supercomputing Center

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Showing results 192681 to 192700 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/1Fe/E_h2o_oh_iii/HS 1Fe_OH-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.48669232; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_oh_iii/LS 1Fe_OH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.49001469; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_oh_iv/HS 1FeIV_OH-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.26246675; Eh
thumbnail.jpeg5-May-2020/1Fe/E_h2o_oh_iv/LS 1FeIV_OH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.27525043; Eh
thumbnail.jpeg5-May-2020/1Fe/E_o_h2o_iv 1Fe_h2o_o-iv-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.84904309; Eh
thumbnail.jpeg5-May-2020/1Fe/E_o_h2o_V 1Fe_o_h2o-VCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.61491529; Eh
thumbnail.jpeg5-May-2020/1Fe/E_o_oh_v 1Fe_O_othersitebCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.17418752; Eh
thumbnail.jpeg5-May-2020/1Fe/E_oh_h2o_III 1Fe_oh_h2o-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.48413862; Eh
thumbnail.jpeg5-May-2020/1Fe/E_oh_h2o_IV 1Fe_oh_h2o-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1042.27773817; Eh
thumbnail.jpeg5-May-2020/1Fe/E_oh_o_v 1Fe_concerted-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.19189727; Eh
thumbnail.jpeg5-May-2020/1Fe/Eoh_oh 1Fe_oh_ohCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1041.84685028; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_h2o_ii 1Fe_H2o-HS-_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1502.70945499; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_h2o_iii 1Fe_H2o-III-HS-_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1502.52654796; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_o_iv/HS 1Fe_O-HS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.42963117; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_o_iv/LS 1Fe_O-LS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.44178813; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_o_v 1Fe_O5-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.20678271; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1502.07858861; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1502.08146898; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.85229985; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.86537797; Eh
Showing results 192681 to 192700 of 317914 < previous   next >