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 192721 to 192740 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
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
thumbnail.jpeg5-May-2020/1Fe_E_NO2/E_oh_o_v 1Fe_concerted-axial_E-NO2_rightmultCraig, MichaelGaussian; 09; AM64L-G09RevA.02Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1245.69385307; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/Eoh_oh/HS 1Fe_OHOH-HS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.27071030; Eh
thumbnail.jpeg5-May-2020/1Fe_E_NO2/Eoh_oh/LS 1Fe_OHOH-LS-axial_E-NO2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1246.35394528; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_h2o_ii 1Fe_H2o-HS-R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1142.35694677; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_h2o_iii 1Fe_H2o-HS-R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1142.17337586; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_o_iv/HS 1Fe_O-HS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.07273167; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_o_iv/LS 1Fe_O-LS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.08168883; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_o_v 1Fe_O5-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1140.84422132; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_oh_iii/HS 1Fe_OH-HS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.72346612; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_oh_iii/LS 1Fe_OH-LS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.72141950; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_oh_iv/HS 1FeIV_OH-HS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.49434884; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_h2o_oh_iv/LS 1FeIV_OH-LS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.50638864; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_o_h2o_iv 1Fe_H2O-O_IV-LS_R-F-b_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.08302255; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_o_h2o_v 1Fe_H2O-O_V-_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1140.84360819; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_o_oh_v 1Fe_O5othersite-LS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1140.42190001; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_oh_h2o_iii 1Fe_H2O_OH-HS_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.72210070; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_oh_h2o_iv 1Fe_H2O_OH-IV-LS_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.51013316; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/E_oh_o_v 1Fe_concerted-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1140.42122581; Eh
thumbnail.jpeg5-May-2020/1Fe_R_F/Eoh_oh 1Fe_OHOH-LS-axial_R-FCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1141.07622609; Eh
Showing results 192721 to 192740 of 317914 < previous   next >