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 h2_h2o_tpssh//ht_paper_misc/h2_h2o_tpssh H2O tpssh-H2OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRTPSSh6-31G(D,P) 6-31+G(D) GEN-76.4395127217; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2 b3lyp-H2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRB3LYP6-31G(D,P) GEN-1.17586644520; 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 Mn_31a_29//ht_paper_misc/mult_test_molsimps/Mn_31a_29 OH//ht_paper_misc/mult_test_molsimps/Mn_31a_29/OH LS Mn_31a_29_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1454.43408372; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_oct_desorbed_1_/VAC LS Ru_pbp_1_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1801.38738502; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS forw Cr_31a_1_VAC_HS-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1664.68385903; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_31a_1_//ht_paper_misc/mult_test_molsimps/Cr_31a_1_ VAC//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC HS//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS back//ht_paper_misc/mult_test_molsimps/Cr_31a_1_/VAC/HS/back forw Cr_31a_1_VAC_HS-b_3e-1-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1664.68494054; 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 HS Co_pbp_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1852.55680978; 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 HS Co_oct_desorbed_1_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1928.31812947; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/VAC HS Co_3a1_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1723.39464446; Eh
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