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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 VAC//m06l_molsimps/Fe_31a_12/VAC HS Fe_31a_12_VAC_HS-continuem06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1380.2710034; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 OH//m06l_molsimps/Fe_31a_12/OH LS Fe_31a_12_OH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1456.0847771; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_12//m06l_molsimps/Fe_31a_12 OOH//m06l_molsimps/Fe_31a_12/OOH LS Fe_31a_12_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1531.2155798; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_oct_desorbed_2_ Fe_pbp_2_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1814.748364; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_oct_desorbed_1_//m06l_molsimps/Ru_oct_desorbed_1_ OOH//m06l_molsimps/Ru_oct_desorbed_1_/OOH LS Ru_oct_desorbed_1_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1952.1152825; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_oct_desorbed_1_//m06l_molsimps/Ru_oct_desorbed_1_ OH//m06l_molsimps/Ru_oct_desorbed_1_/OH LS Ru_oct_desorbed_1_OH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1876.9809323; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_11//m06l_molsimps/Fe_31a_11 VAC//m06l_molsimps/Fe_31a_11/VAC HS Fe_31a_11_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1533.9028706; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_18//m06l_molsimps/Ru_31a_18 VAC//m06l_molsimps/Ru_31a_18/VAC LS Ru_31a_18_VAC_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1464.0507614; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_11//m06l_molsimps/Fe_31a_11 OH//m06l_molsimps/Fe_31a_11/OH HS Fe_31a_11_OH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1609.7312333; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Fe_31a_11//m06l_molsimps/Fe_31a_11 OOH//m06l_molsimps/Fe_31a_11/OOH HS Fe_31a_11_OOH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1684.8667409; Eh
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