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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/VAC HS Mn_pbp_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1811.45517623; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/VAC LS Mn_pbp_1_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1811.41224713; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/OH LS Mn_oct_desorbed_1_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1887.23560130; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ni_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Ni_oct_desorbed_1_/OH LS Ni_oct_desorbed_1_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1952.53837913; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Ni_32a_31/VAC HS Ni_32a_31_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1439.16028802; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 OH//ht_paper_misc/mult_test_molsimps/Ni_32a_31/OH LS Ni_32a_31_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1514.94702148; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 OH//ht_paper_misc/mult_test_molsimps/Ni_32a_31/OH HS Ni_32a_31_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1514.92646760; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_32a_31//ht_paper_misc/mult_test_molsimps/Ni_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Ni_32a_31/VAC LS Ni_32a_31_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1439.14329443; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ni_oct_desorbed_1_ Ni_pbp_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1876.76254562; Eh
thumbnail.jpeg3-May-2019Ru-1-VAC-freq-dispfCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSShlanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)-1769.36475680; Eh
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