1. Barcelona Supercomputing Center

Browsing by Title

Jump to: 0-9 A B C D E F G H I J K L M N O P Q R S T U V W X Y Z
or enter first few letters:  
Showing results 192702 to 192721 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_o_h2o_v 1Fe_E-Cl_H2O_O-VCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.20513395; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_o_oh_v 1Fe_O_other_site-LS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.78787324; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_oh_h2o_iii 1Fe_H2O_OH-HS-_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1502.07698383; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_oh_h2o_iv 1Fe_H2O_OH-IV-LS-_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.86941115; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/E_oh_o_v 1Fe_concerted-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1500.78219850; Eh
thumbnail.jpeg5-May-2020/1Fe_E_Cl/Eoh_oh 1Fe_OHOH-LS-axial_E-ClCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1501.44142007; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_h2o_ii 1Fe_H2o-HS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1247.62621276; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_h2o_iii 1Fe_H2o-III-HS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1247.43988063; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_o_iv/HS 1Fe_O-HS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D)-1246.33507404; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_o_iv/LS 1Fe_O-LS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.35498848; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_o_v 1Fe_O5-LS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.11655154; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.99107877; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.99345433; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.76424781; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.77713941; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_o_h2o_iv 1Fe_h2o_O-LS_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.35478312; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_o_h2o_v 1Fe_h2o_O-V_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.11608601; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_o_oh_v 1Fe_OHO-LS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.70013773; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_oh_h2o_iii 1Fe_H2O_OH-HS_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.99052654; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_oh_h2o_iv 1Fe_H2O_OH-IV_E-NO2_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.77977100; Eh
Showing results 192702 to 192721 of 317914 < previous   next >