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Showing results 194001 to 194020 of 318554 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg5-May-2020/5Fe/E_h2o_ohIII/HS 5Fe_h2o_oh-III-HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.33526317; Eh
thumbnail.jpeg5-May-2020/5Fe/E_h2o_ohIII/LS 5Fe_h2o_oh-III-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.33851674; Eh
thumbnail.jpeg5-May-2020/5Fe/E_water 5Fe_waterCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.97128468; Eh
thumbnail.jpeg5-May-2020/5Fe/E_waterIII 5Fe_water-III-HSbCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.78064759; Eh
thumbnail.jpeg5-May-2020/5Fe/Eo/HS 5Fe_O-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.68566099; Eh
thumbnail.jpeg5-May-2020/5Fe/Eo/LS 5Fe_O-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.69990247; Eh
thumbnail.jpeg5-May-2020/5Fe/Eo5 5Fe_O5-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.45952028; Eh
thumbnail.jpeg5-May-2020/5Fe/Eo5_concerted 5Fe_O5-concerted-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.04134031; Eh
thumbnail.jpeg5-May-2020/5Fe/Eo5_other 5Fe_oh_o-VCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.03267017; Eh
thumbnail.jpeg5-May-2020/5Fe/Eoh/HS 5Fe_OH-HS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.33527275; Eh
thumbnail.jpeg5-May-2020/5Fe/Eoh/LS 5Fe_OH-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.33953558; Eh
thumbnail.jpeg5-May-2020/5Fe/Eoh_oh 5Fe_OH_OH-IV-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.69409090; Eh
thumbnail.jpeg5-May-2020/5Fe/EohIV 5Fe_OH_IV-LS-axialCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.11982583; Eh
thumbnail.jpeg31-Mar-20235Me_MQOH_0aIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-556.22053463; Eh
thumbnail.jpeg31-Mar-20235NO2_MQOH_0aIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-721.40941051; Eh
thumbnail.jpeg31-Mar-20235OMe_MQOH_0aIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-631.43942611; Eh
thumbnail.jpeg31-Mar-20235OMe_MQOH_0bIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-631.43942633; Eh
thumbnail.jpeg24-Oct-20235oxy,_dir_Ag140_5foldBruix, Albertvasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-onlyGeometry optimizationDFT--374.76104082; eV
thumbnail.jpeg10-Nov-20225’Liu, LinGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGENECP-1568.61548431; Eh
thumbnail.jpeg10-Nov-20225’ALiu, LinGaussian; 16; ES64L-G16RevA.03Geometry optimization MinimumRB3LYPGENECP-2188.09064040; Eh
Showing results 194001 to 194020 of 318554 < previous   next >