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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_6/Eo5 dispersion_Ru-6-Oc-dispf2b-cartesian | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1438.8107522; Eh | ||||
1-Jul-2019 | /dispersion/Ru_6/Eooh dispersion_Ru-6-OOH-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 | -1514.8399916; Eh | ||||
1-Jul-2019 | /dispersion/Ru_6/Eoh dispersion_Ru-6-OH-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 | -1439.693501; Eh | ||||
1-Jul-2019 | /dispersion/Ru_4/Eoh dispersion_Ru-4-OHf-dispffbf07-b | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization TS | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1505.15429665; Eh | ||||
1-Jul-2019 | /dispersion/Ru_9/Eo dispersion_Ru-9-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 | -1983.5570376; Eh | ||||
1-Jul-2019 | /dispersion/Ru_9/Eooh dispersion_Ru-9-OOH-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 | -2059.3508641; Eh | ||||
1-Jul-2019 | /dispersion/Ru_9/Eoh dispersion_Ru-9-OH-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 | -1984.2001931; Eh | ||||
1-Jul-2019 | /dispersion/Ru_3/Eooh dispersion_Ru-3-OOH-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 | -1691.7552533; Eh | ||||
1-Jul-2019 | /dispersion/Ru_8/Eooh dispersion_Ru-8-OOH-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 | -2471.9277341; Eh | ||||
1-Jul-2019 | /dispersion/Ru_7/Eo4 dispersion_Ru-7-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 | -1784.4387394; Eh |
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