High-Throughput Screening and Rational Design to Drive Discovery in Molecular Water Oxidation Catalysis

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-6-81
PreviewTitleAuthor(s)ProgramMethod(s)Basis SetEnergySolv.Vibr.
thumbnail.jpeg//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OOH//tpssh_molsimps/Fe_31a_18/OOH LS Fe_31a_18_OOH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1644.74160484; Eh
thumbnail.jpeg//tpssh_molsimps Fe_31a_18//tpssh_molsimps/Fe_31a_18 OOH//tpssh_molsimps/Fe_31a_18/OOH HS Fe_31a_18_OOH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1644.74252312; Eh
thumbnail.jpeg//tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 OH//tpssh_molsimps/Co_3a1_27/OH LS Co_3a1_27_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1511.55508400; Eh
thumbnail.jpeg//tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 VAC//tpssh_molsimps/Co_3a1_27/VAC HS Co_3a1_27_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1435.75263780; Eh
thumbnail.jpeg//tpssh_molsimps Co_3a1_27//tpssh_molsimps/Co_3a1_27 OOH//tpssh_molsimps/Co_3a1_27/OOH LS Co_3a1_27_OOH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1586.69416218; Eh
thumbnail.jpeg//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 OH//tpssh_molsimps/Fe_3a1_10/OH LS//tpssh_molsimps/Fe_3a1_10/OH/LS forw Fe_3a1_10_OH_LS-f_3e-1Craig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1763.52885828; Eh
thumbnail.jpeg//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 OH//tpssh_molsimps/Fe_3a1_10/OH HS Fe_3a1_10_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1763.53866080; Eh
thumbnail.jpeg//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 VAC//tpssh_molsimps/Fe_3a1_10/VAC HS Fe_3a1_10_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01-6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D)-1687.72353990; Eh
thumbnail.jpeg//tpssh_molsimps Fe_3a1_10//tpssh_molsimps/Fe_3a1_10 OOH//tpssh_molsimps/Fe_3a1_10/OOH HS Fe_3a1_10_OOH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1838.67816966; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 OH//tpssh_molsimps/Ru_3a1_13/OH LS Ru_3a1_13_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1879.40447468; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 oxo Ru_3a1_13_O_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1878.76546581; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 VAC//tpssh_molsimps/Ru_3a1_13/VAC LS Ru_3a1_13_VAC_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1803.57160548; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 oxo5 Ru_3a1_13_O5Craig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1878.58096463; Eh
thumbnail.jpeg//tpssh_molsimps Ru_3a1_13//tpssh_molsimps/Ru_3a1_13 OOH//tpssh_molsimps/Ru_3a1_13/OOH LS Ru_3a1_13_OOH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1954.55027453; Eh
thumbnail.jpeg//tpssh_molsimps Ni_3a1_2_//tpssh_molsimps/Ni_3a1_2_ OH//tpssh_molsimps/Ni_3a1_2_/OH LS Ni_3a1_2_OH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1807.37469985; Eh
thumbnail.jpeg//tpssh_molsimps Ni_3a1_2_//tpssh_molsimps/Ni_3a1_2_ VAC//tpssh_molsimps/Ni_3a1_2_/VAC HS Ni_3a1_2_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1731.60247129; Eh
thumbnail.jpeg//tpssh_molsimps Ni_3a1_2_//tpssh_molsimps/Ni_3a1_2_ OOH//tpssh_molsimps/Ni_3a1_2_/OOH LS Ni_3a1_2_OOH_LSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1882.53422058; Eh
thumbnail.jpeg//tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ OH//tpssh_molsimps/Cr_31a_8_/OH HS Cr_31a_8_OH_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1742.48983105; Eh
thumbnail.jpeg//tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ oxo Cr_31a_8_OCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1741.83972364; Eh
thumbnail.jpeg//tpssh_molsimps Cr_31a_8_//tpssh_molsimps/Cr_31a_8_ VAC//tpssh_molsimps/Cr_31a_8_/VAC HS Cr_31a_8_VAC_HSCraig, MichaelGaussian; 09; ES64L-G09RevE.01UTPSSh6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN-1666.63335016; Eh
Collection's Items (Sorted by in order): 21 to 40 of 1556
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