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 Co_3a1_1_//ht_paper_misc/mult_test_molsimps/Co_3a1_1_ OH//ht_paper_misc/mult_test_molsimps/Co_3a1_1_/OH HS Co_3a1_1_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1799.18216282; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_32a_31//ht_paper_misc/mult_test_molsimps/Co_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC LS Co_32a_31_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1414.95111153; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Co_32a_31//ht_paper_misc/mult_test_molsimps/Co_32a_31 VAC//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC HS//ht_paper_misc/mult_test_molsimps/Co_32a_31/VAC/HS back Co_32a_31_VAC_HS-b_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1414.95335226; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2O m06l-H2OCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06L6-31G(D,P) 6-31+G(D) GEN-76.4338163730; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc h2_h2o_m06l//ht_paper_misc/h2_h2o_m06l H2 m06l-h2Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumRM06L6-31G(D,P) GEN-1.16757060113; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ru_31a_23//gas_molsimps/Ru_31a_23 OOH//gas_molsimps/Ru_31a_23/OOH LS Ru_31a_23_OOH_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1578.4303925; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ru_31a_22//gas_molsimps/Ru_31a_22 VAC//gas_molsimps/Ru_31a_22/VAC LS Ru_31a_22_VAC_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1581.1158923; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ru_31a_18//gas_molsimps/Ru_31a_18 VAC//gas_molsimps/Ru_31a_18/VAC LS Ru_31a_18_VAC_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1464.1661216; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OOH//gas_molsimps/Ru_31a_17/OOH LS Ru_31a_17_OOH_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1768.8113979; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ru_31a_17//gas_molsimps/Ru_31a_17 OH//gas_molsimps/Ru_31a_17/OH LS Ru_31a_17_OH_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1693.6709061; Eh
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