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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Jul-2019 | /dispersion/Ru_1/evac dispersion_Ru-1-VAC-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1769.4606841; Eh | |||
 | 1-Jul-2019 | /dispersion/dimers/Ru_2/dispersion_o4 Ru-2-O-O-dimer-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -3753.355394; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_2/o4 dispersion_Ru-2-O4 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1876.6657281; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_2/oh dispersion_Ru-2-OH-freq-disp | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1877.3060731; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_2/o5 dispersion_Ru-2-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1876.4516139; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_1/o5 dispersion_Ru-1-O | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1844.4275147; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_1/ooh dispersion_Ru-1-OOH-dispersion | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1920.436875; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_4/Evac dispersion_Ru-4-VAC-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1429.4173252; Eh | |||
 | 28-Aug-2021 | Ru_oct_desorbed_5_OH_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1691.51870327; Eh | |||
 | 28-Aug-2021 | Ru_oct_desorbed_2_oxo_LS | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | 6-31G(D,P) 6-31G(D) LANL2DZ 6-31+G(D) GEN | -1860.54803096; Eh |
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