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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/Mn_11/Eoh dispersion_Mn-11-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 | -1302.9062713; Eh | |||
 | 1-Jul-2019 | /dispersion/Mn_10/Eo5 dispersion_Mn-10-O-dispbff | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1341.7640521; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_8/Eoh dispersion_Ru-8-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 | -2396.7805033; Eh | |||
 | 1-Jul-2019 | /dispersion/Ru_4/Eo/dispersion_newrun 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_4/Eooh dispersion_Ru-4-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 | -1580.3866168; Eh | |||
 | 1-Jul-2019 | /dispersion/dimers/Ru_1 Ru-1-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 | -3688.9174071; 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/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/Mn_12/Eoh dispersion_Mn-12-OH-freqc | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1995.5285281; 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 |
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