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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_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_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_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_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_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_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_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
Login required3-May-2019b3lyp-Ru-9-OOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUB3LYPlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.07501721; Eh
Login required3-May-2019bp86-Ru-9-OOH-freqCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUBP86lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-2059.15398480; Eh
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