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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_9/Eo5 dispersion_Ru-9-O5 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | - | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) | - | ||||
1-Jul-2019 | /dispersion/Ru_5/Evac dispersion_Ru-5-VAC-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 | -1542.8171285; Eh | ||||
1-Jul-2019 | /dispersion/Mn_10/Evac dispersion_Mn-10-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 | -1266.8104597; Eh | ||||
1-Jul-2019 | /dispersion/Ru_8/Eo dispersion_Ru-8-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 | -2396.1383518; Eh | ||||
1-Jul-2019 | /dispersion/Ru_8/Evac dispersion_Ru-8-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 | -2320.9607824; Eh | ||||
1-Jul-2019 | /dispersion/Ru_7/Eooh dispersion_Ru-7-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 | -1860.2314288; Eh | ||||
1-Jul-2019 | /dispersion/Ru_7/Eo5 dispersion_Ru-7-O5 | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1784.2187737; Eh | ||||
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 |
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