1. Barcelona Supercomputing Center

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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 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 Fe_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Fe_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_oct_desorbed_1_/VAC LS Fe_pbp_1_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1830.90371850; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_/VAC LS Co_pbp_1_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1852.53337537; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Co_oct_desorbed_1_/OH LS Co_oct_desorbed_1_OH_LS-fromOOHCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1928.35116206; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_31a_29//ht_paper_misc/mult_test_molsimps/Mn_31a_29 VAC//ht_paper_misc/mult_test_molsimps/Mn_31a_29/VAC HS Mn_31a_29_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1378.64757413; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_3a1_1_//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_/OH HS Ru_3a1_1_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1747.90170213; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_32a_31//ht_paper_misc/mult_test_molsimps/Ru_32a_31 OH//ht_paper_misc/mult_test_molsimps/Ru_32a_31/OH LS Ru_32a_31_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1439.61041481; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_31a_1_//ht_paper_misc/mult_test_molsimps/Ru_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_31a_1_/VAC HS Ru_31a_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1672.16088092; 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 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
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