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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_3/Eo4 dispersion_Ru-3-O4-dispf-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 | -1615.9618439; Eh | ||||
1-Jul-2019 | /dispersion/Co_16/Eooh dispersion_Co-16-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 | -1840.3922582; Eh | ||||
1-Jul-2019 | /dispersion/Mn_11/Eo dispersion_Mn-11-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 | -1302.2306261; Eh | ||||
1-Jul-2019 | /dispersion/Mn_10/Eooh dispersion_Mn-10-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 | -1417.7673464; 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_7/Eoh dispersion_Ru-7-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 | -1785.0827482; Eh | ||||
1-Jul-2019 | /dispersion/Ru_4/Eo dispersion_Ru-4-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 | -1504.606245; 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_3/Evac dispersion_Ru-3-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 | -1540.7813994; Eh | ||||
1-Jul-2019 | /dispersion/dimers/Ru_5 dispersion_RuV-5-dimer-dispb-b-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 | -3009.2169322; Eh |
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