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Showing results 193974 to 193993 of 317914 < previous   next >
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg17-Sep-20185b_Br_Br_ethane_Hstrip_InitialScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexGeometry optimizationPBE+U--1262.72394906; eV
thumbnail.jpeg17-Sep-20185b_Br_Br_ethane_Hstrip_TSScharfe, Matthiasvasp; 5.3.5; 31Mar14 (build Sep 08 2015 12:23:17) complexFrequenciesPBE+U--1260.50112172; eV
thumbnail.jpeg31-Mar-20235Cl_MQOH_0aIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-976.50330720; Eh
thumbnail.jpeg31-Mar-20235CN_MQOH_0aIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-609.13048463; Eh
thumbnail.jpeg31-Mar-20235F_MQOH_0aIeritano, Christian; Haack, AlexanderOrca; 5.0.3; RELEASEGeometry optimization Minimum-def2-TZVPP-616.14813612; Eh
thumbnail.jpeg5-May-2020/5Fe/E_h2o_O_IV 5Fe_h2o_o-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.69653215; Eh
thumbnail.jpeg5-May-2020/5Fe/E_h2o_O_V 5Fe_h2o_o-VCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1190.45281024; Eh
thumbnail.jpeg5-May-2020/5Fe/E_h2o_oh_IV 5Fe_h2o_oh-IV-LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSShLANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN-1191.11870836; Eh
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
Showing results 193974 to 193993 of 317914 < previous   next >