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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021//m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 VAC//m06l_molsimps/Cr_32a_31/VAC HS//m06l_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_HS-f_3e-1m06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1356.0710262; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OOH//m06l_molsimps/Cr_32a_31/OOH HS Cr_32a_31_OOH_HSbm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1507.0496432; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OOH//m06l_molsimps/Ni_31a_13/OOH LS Ni_31a_13_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-2029.71286; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 VAC//m06l_molsimps/Ni_31a_13/VAC HS Ni_31a_13_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1878.7862858; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ni_31a_13//m06l_molsimps/Ni_31a_13 OH//m06l_molsimps/Ni_31a_13/OH LS Ni_31a_13_OH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1954.5726395; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OOH//m06l_molsimps/Ru_31a_24/OOH LS Ru_31a_24_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1424.7047162; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 VAC//m06l_molsimps/Ru_31a_24/VAC LS Ru_31a_24_VAC_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1273.746392; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Cr_32a_31//m06l_molsimps/Cr_32a_31 OH//m06l_molsimps/Cr_32a_31/OH HS Cr_32a_31_OH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1431.9224101; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Ru_31a_24//m06l_molsimps/Ru_31a_24 OH//m06l_molsimps/Ru_31a_24/OH LS Ru_31a_24_OH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1349.5711926; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps Cr_oct_desorbed_6_//m06l_molsimps/Cr_oct_desorbed_6_ OOH//m06l_molsimps/Cr_oct_desorbed_6_/OOH HS Cr_oct_desorbed_6_OOH_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1605.3230809; Eh
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