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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 3-May-2019 | Ru-6-O4d-dispb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1438.97224816; Eh | |||
 | 3-May-2019 | b3lyp-Co-16-H2O-II | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.70468173; Eh | |||
 | 3-May-2019 | b3lyp-Co-16-OH-III | Craig, Michael | Gaussian; 09; AM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1765.05975509; Eh | |||
 | 3-May-2019 | Ru-3-O4-dispf | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1615.86848226; Eh | |||
 | 3-May-2019 | Ru-3-OOH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1691.65585877; Eh | |||
 | 3-May-2019 | Ru-8-OOH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2471.75007429; Eh | |||
 | 3-May-2019 | Ru-1-VAC-freq-dispf | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1769.36475680; Eh | |||
 | 3-May-2019 | Ru-1-OH-freq-dispb | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1845.17958436; Eh | |||
 | 3-May-2019 | Ru-1-O5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1844.32513892; Eh | |||
 | 3-May-2019 | Mn-12-O | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1994.72857359; Eh |
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