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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/Ni_17/Evac dispersion_Ni-17-VAC-freq | 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/Fe_14/Eoh dispersion_Fe-14-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 | -1117.619962; Eh | ||||
1-Jul-2019 | /dispersion/Fe_14/Eo4 dispersion_Fe-14-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 | -1116.9763008; Eh | ||||
1-Jul-2019 | /dispersion/Mn_12/Eo dispersion_Mn-12-O | 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/Mn_11/Eooh dispersion_Mn-11-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 | -1378.042977; Eh | ||||
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/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/Cu_15/Eoh dispersion_Cu-15-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 | -1429.3983425; Eh | ||||
1-Jul-2019 | /dispersion/Ni_17/Eooh dispersion_Ni-17-OOH | 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/Ni_17/Eo dispersion_Ni-17-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 | -2380.6143515; Eh |
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