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 Cr_3a1_1_//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_/VAC HS Cr_3a1_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1664.67384971; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_32a_31//ht_paper_misc/mult_test_molsimps/Cr_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Cr_32a_31/VAC intmult Cr_32a_31_VAC_intmultCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1356.21475398; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Fe_32a_35//ht_paper_misc/mult_test_molsimps/Fe_32a_35 VAC//ht_paper_misc/mult_test_molsimps/Fe_32a_35/VAC LS Fe_32a_35_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1275.32147555; 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 VAC//ht_paper_misc/mult_test_molsimps/Ru_32a_31/VAC HS Ru_32a_31_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1363.70624362; 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 HS Ru_32a_31_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1439.51127928; 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.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 Fe_3a1_1_//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Fe_3a1_1_/VAC LS Fe_3a1_1_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1701.77329677; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_oct_desorbed_1_/OH HS Cr_oct_desorbed_1_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1869.67422706; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_3a1_1_//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_/OH HS//ht_paper_misc/mult_test_molsimps/Cr_3a1_1_/OH/HS back Cr_3a1_1_OH_HS-b_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1740.53567558; Eh
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