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//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 forw Cr_3a1_1_OH_HS-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1740.53610892; 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 HS//ht_paper_misc/mult_test_molsimps/Cr_32a_31/VAC/HS forw Cr_32a_31_VAC_HS-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1356.23426413; 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 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 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 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 HS Ru_pbp_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1801.31035344; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Ru_3a1_1_//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_ VAC//ht_paper_misc/mult_test_molsimps/Ru_3a1_1_/VAC LS Ru_3a1_1_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1672.24965069; 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 LS Ru_32a_31_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1363.78724468; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Mn_oct_desorbed_1_//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_ OH//ht_paper_misc/mult_test_molsimps/Mn_oct_desorbed_1_/OH LS Mn_oct_desorbed_1_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1887.23560130; Eh
thumbnail.jpeg25-Feb-2021//ht_paper_misc mult_test_molsimps//ht_paper_misc/mult_test_molsimps Cr_oct_desorbed_1_ Cr_pbp_1_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01Geometry optimization MinimumUTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1793.82913660; Eh
Results 261-270 of 2970 (Search time: 0.001 seconds).

Discover