Universal Scaling Relationships for the Rational Design of Molecular Water Oxidation Catalysts with Near-Zero Overpotential
CC-BY-4.0
The original dataset source can be reviewed here
This dataset derived results are published in:
Manuscript title: Universal scaling relations for the rational design of molecular water oxidation catalysts with near-zero overpotential
Journal: Nat. Commun.
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | /dispersion/Ru_1/o5 dispersion_Ru-1-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1844.4275147; Eh | ||
 | /dispersion/Ru_1/ooh dispersion_Ru-1-OOH-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1920.436875; Eh | ||
 | /dispersion/Ru_1/evac dispersion_Ru-1-VAC-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1769.4606841; Eh | ||
 | /dispersion/Ru_1/o4 dispersion_Ru-1-O4 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1844.6421992; Eh | ||
 | /dispersion/Ru_1/oh dispersion_Ru-1-OH-freq-dispb-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1845.2850064; Eh | ||
 | /dispersion/Ru_2/o5 dispersion_Ru-2-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1876.4516139; Eh | ||
 | /dispersion/Ru_2/ooh dispersion_Ru-2-OOH-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1952.4561609; Eh | ||
 | /dispersion/Ru_2/evac dispersion_Ru-2-VAC-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1801.4845698; Eh | ||
 | /dispersion/Ru_2/o4 dispersion_Ru-2-O4 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1876.6657281; Eh | ||
 | /dispersion/Ru_2/oh dispersion_Ru-2-OH-freq-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1877.3060731; Eh | ||
 | /dispersion/dimers/Ru_2/dispersion_o4 Ru-2-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3753.355394; Eh | ||
 | /dispersion/dimers/Ru_2/dispersion_o5 Ru-2-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | -3752.96444105; Eh | ||
 | /dispersion/dimers/Ru_2 dispersion_Ru-2-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3752.9500935; Eh | ||
 | /dispersion/dimers/Ru_3 dispersion_Ru-3-O-O-dimer-bb-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3231.5254714; Eh | ||
 | /dispersion/dimers/Ru_5 dispersion_RuV-5-dimer-dispb-b-freq-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3009.2169322; Eh | ||
 | /dispersion/dimers/Ru_1 Ru-1-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3688.9174071; Eh | ||
 | /dispersion/Ru_3/Eo4 dispersion_Ru-3-O4-dispf-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1615.9618439; Eh | ||
 | /dispersion/Ru_3/Eo5 dispersion_Ru-3-O5-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1615.7455382; Eh | ||
 | /dispersion/Ru_3/Eoh dispersion_Ru-3-OH-freq-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1616.6027426; Eh | ||
 | /dispersion/Ru_3/Eooh dispersion_Ru-3-OOH-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1691.7552533; Eh |
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