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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/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/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_6/Eo dispersion_Ru-6-O4d-dispb | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | LANL2DZ 6-31G(D) 6-31G(D,P) 6-31+G(D) GEN | -1439.0528065; 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/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/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 |
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