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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Sep-2016 | /Silver ITS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1957.02568954; Eh | ||||
26-Sep-2016 | /Silver ATS1_A | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1804.21053468; Eh | ||||
26-Sep-2016 | /Copper AInt1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1854.85668050; Eh | ||||
26-Sep-2016 | /Copper Adduct_A | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1854.82593612; Eh | ||||
26-Sep-2016 | /Silver AInt2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1804.24799492; Eh | ||||
26-Sep-2016 | /Copper metallocarbene | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1622.71367593; Eh | ||||
26-Sep-2016 | /Copper ITS2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -2007.63984854; Eh | ||||
26-Sep-2016 | /Copper IInt2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g(d); lanl2dz | -1854.90338663; Eh | ||||
26-Sep-2016 | /Copper ITS1 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1854.82442233; Eh | ||||
26-Sep-2016 | /Gold ATS1_ | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB97D | 6-31g(d); lanl2dz | -1793.92089820; Eh |
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