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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/Cu_15/Eooh dispersion_Cu-15-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 | -1504.5492823; Eh | |||
| 1-Jul-2019 | /dispersion/Mn_11/Evac dispersion_Mn-11-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 | -1227.0814108; Eh | |||
| 1-Jul-2019 | /dispersion/Fe_13/Eo dispersion_Fe-13-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 | -2495.2513901; Eh | |||
| 1-Jul-2019 | /dispersion/Fe_14/Eo5 dispersion_Fe-14-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 | -1116.7373263; 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_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/Fe_14/Eooh dispersion_Fe-14-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 | -1192.7671854; Eh | |||
| 1-Jul-2019 | /dispersion/Ru_3/Eoh dispersion_Ru-3-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 | -1616.6027426; Eh | |||
| 1-Jul-2019 | /dispersion/Mn_10/Eoh dispersion_Mn-10-OHb-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 | -1342.6267394; 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 |
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