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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2019 | Fe-13-OH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2495.80056456; Eh | ||||
3-May-2019 | Fe-13-OH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2495.82031738; Eh | ||||
3-May-2019 | Ru-2-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1952.35492069; Eh | ||||
3-May-2019 | Ru-2-VAC | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1801.39498429; Eh | ||||
3-May-2019 | Ru-2-O5 | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1876.35423679; Eh | ||||
3-May-2019 | Ru-3-VAC | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -1540.69336406; Eh | ||||
3-May-2019 | Ru-1-O-O-dimer-freq | Craig, Michael | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -3688.66724697; Eh | ||||
3-May-2019 | Ru-8-VAC-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2320.79553483; Eh | ||||
3-May-2019 | Ru-8-OH | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2396.60739850; Eh | ||||
3-May-2019 | Ru-8-OOH-freq | Craig, Michael | Gaussian; 09; ES64L-G09RevE.01 | Single point Structure | UTPSSh | lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d) | -2471.75007429; Eh |
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