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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg28-Aug-2021Mn_3a1_3_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1588.43705998; Eh
thumbnail.jpeg28-Aug-2021Mn_3a1_27_oxo_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1469.81191691; Eh
thumbnail.jpeg28-Aug-2021Mn_3a1_27_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1470.46249890; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 OOH//m06l_molsimps/Mn_31a_18/OOH HS Mn_31a_18_OOH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1625.1039128; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 VAC//m06l_molsimps/Mn_31a_18/VAC HS Mn_31a_18_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1474.1545532; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_32a_35//m06l_molsimps/Fe_32a_35 OOH//m06l_molsimps/Fe_32a_35/OOH HS Fe_32a_35_OOH_HSbm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1426.2283905; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Mn_31a_18//m06l_molsimps/Mn_31a_18 OH//m06l_molsimps/Mn_31a_18/OH HS Mn_31a_18_OH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1549.973172; Eh
thumbnail.jpeg28-Aug-2021Mn_3a1_26_oxo_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1623.46727510; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_20//m06l_molsimps/Fe_31a_20 VAC//m06l_molsimps/Fe_31a_20/VAC HS Fe_31a_20_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1626.6127575; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_20//m06l_molsimps/Fe_31a_20 OOH//m06l_molsimps/Fe_31a_20/OOH LS Fe_31a_20_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1777.5581414; Eh
Results 2141-2150 of 2970 (Search time: 0.003 seconds).