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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 OOH//m06l_molsimps/Ru_3a1_29/OOH LS Ru_3a1_29_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1519.3719543; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Mn_3a1_28//m06l_molsimps/Mn_3a1_28 VAC//m06l_molsimps/Mn_3a1_28/VAC HS Mn_3a1_28_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1532.1493054; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_3a1_29//m06l_molsimps/Ru_3a1_29 VAC//m06l_molsimps/Ru_3a1_29/VAC LS Ru_3a1_29_VAC_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1368.4063174; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Mn_3a1_28//m06l_molsimps/Mn_3a1_28 OH//m06l_molsimps/Mn_3a1_28/OH HS Mn_3a1_28_OH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1607.968069; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_7_//m06l_molsimps/Ru_31a_7_ OOH//m06l_molsimps/Ru_31a_7_/OOH LS Ru_31a_7_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1840.9255565; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_7_//m06l_molsimps/Ru_31a_7_ VAC//m06l_molsimps/Ru_31a_7_/VAC LS Ru_31a_7_VAC_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1689.9612741; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_7_//m06l_molsimps/Ru_31a_7_ OH//m06l_molsimps/Ru_31a_7_/OH LS Ru_31a_7_OH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1765.789487; Eh
thumbnail.jpeg6-Mar-2021M-TS4_-5-H2Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1416.79753305; Eh
thumbnail.jpeg6-Mar-2021M-TS0_-6-H2Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1495.40342472; Eh
thumbnail.jpeg6-Mar-2021M-TS2_-3-H2Yin, FangqianGaussian; 09; ES64L-G09RevD.01Geometry optimization TSUM06L6-31G* GENECP-1416.83680608; Eh
Results 581-590 of 596 (Search time: 0.002 seconds).