1. Barcelona Supercomputing Center

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PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021//m06l_molsimps/Co_oct_desorbed_1_ OOH//m06l_molsimps/Co_oct_desorbed_1_/OOH LS Co_oct_desorbed_1_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-2003.3277499; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps/Co_oct_desorbed_2_ OOH//m06l_molsimps/Co_oct_desorbed_2_/OOH LS Co_oct_desorbed_2_OOH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1987.3179848; Eh
thumbnail.jpeg25-Feb-2021//m06l_molsimps/Co_oct_desorbed_2_ OH//m06l_molsimps/Co_oct_desorbed_2_/OH LS Co_oct_desorbed_2_OH_LSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1912.1768442; Eh
thumbnail.jpeg25-Feb-2021Co_pbp_2_VAC_HSm06lCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUM06L6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1836.3753216; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 OH//tpssh_molsimps/Fe_31a_27/OH LS Fe_31a_27_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1489.93810220; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Fe_31a_27//tpssh_molsimps/Fe_31a_27 OH//tpssh_molsimps/Fe_31a_27/OH HS Fe_31a_27_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point Structure-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1489.93913091; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ VAC//tpssh_molsimps/Mn_41a_1_/VAC HS//tpssh_molsimps/Mn_41a_1_/VAC/HS back//tpssh_molsimps/Mn_41a_1_/VAC/HS/back forw//tpssh_molsimps/Mn_41a_1_/VAC/HS/back/forw back Mn_41a_1_VAC_HS-b_3e-1-f_6e-1-b_9e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1510.47063949; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ VAC//tpssh_molsimps/Mn_41a_1_/VAC HS//tpssh_molsimps/Mn_41a_1_/VAC/HS back//tpssh_molsimps/Mn_41a_1_/VAC/HS/back forw//tpssh_molsimps/Mn_41a_1_/VAC/HS/back/forw forw Mn_41a_1_VAC_HS-b_3e-1-f_6e-1-f_9e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1510.47063924; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_3a1_2_//tpssh_molsimps/Mn_3a1_2_ OOH//tpssh_molsimps/Mn_3a1_2_/OOH HS Mn_3a1_2_OOH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1817.23574897; Eh
thumbnail.jpeg25-Feb-2021//tpssh_molsimps Mn_41a_1_//tpssh_molsimps/Mn_41a_1_ OH//tpssh_molsimps/Mn_41a_1_/OH HS Mn_41a_1_OH_HS-cartesianCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization TSUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1586.28777089; Eh
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