1. Barcelona Supercomputing Center

Search        

Current filters:
Start a new search
Add filters:

Use filters to refine the search results.

Item hits:
PreviewIssue DateTitleAuthor(s)ProgramCalculation typeMethod(s)Basis SetEnergySolv.Vibr.Orb.
thumbnail.jpeg25-Feb-2021//gas_molsimps Ni_31a_24//gas_molsimps/Ni_31a_24 OOH//gas_molsimps/Ni_31a_24/OOH LS Ni_31a_24_OOH_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1500.1363511; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ni_31a_20//gas_molsimps/Ni_31a_20 OOH//gas_molsimps/Ni_31a_20/OOH LS Ni_31a_20_OOH_LSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1823.4647316; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ni_31a_19//gas_molsimps/Ni_31a_19 VAC//gas_molsimps/Ni_31a_19/VAC HS Ni_31a_19_VAC_HSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1688.5270942; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Ni_31a_13//gas_molsimps/Ni_31a_13 VAC//gas_molsimps/Ni_31a_13/VAC HS Ni_31a_13_VAC_HSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1878.8870183; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Mn_oct_desorbed_3_//gas_molsimps/Mn_oct_desorbed_3_ OH//gas_molsimps/Mn_oct_desorbed_3_/OH HS Mn_oct_desorbed_3_OH_HSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1717.5021618; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Mn_32a_35//gas_molsimps/Mn_32a_35 OOH//gas_molsimps/Mn_32a_35/OOH HS Mn_32a_35_OOH_HSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1406.7189203; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Mn_32a_34//gas_molsimps/Mn_32a_34 OH//gas_molsimps/Mn_32a_34/OH HS Mn_32a_34_OH_HSgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1390.543912; Eh
thumbnail.jpeg25-Feb-2021//gas_molsimps Mn_32a_31//gas_molsimps/Mn_32a_31 OOH//gas_molsimps/Mn_32a_31/OOH HS Mn_32a_31_OOH_HS-fromOHgasCraig, MichaelGaussian; 09; ES64L-G09RevE.01Single point StructureUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1524.7904022; 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_ 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 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
Results 161-170 of 2164 (Search time: 0.002 seconds).

Discover