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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
19-Apr-2018 | CuOAcClH2O_dimer | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -1923.66485699; Eh | ||||
19-Apr-2018 | TS10p-11p | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2993.89056525; Eh | ||||
19-Apr-2018 | TS7-8 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2875.36147839; Eh | ||||
19-Apr-2018 | TS8-9 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2646.32123189; Eh | ||||
19-Apr-2018 | 6 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB97D | 6-311++G** | -2875.39321833; Eh | ||||
19-Apr-2018 | TS24-25 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1229.28453098; Eh | ||||
19-Apr-2018 | TS25-26 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -1229.30157652; Eh | ||||
19-Apr-2018 | 3 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -767.055568796; Eh | ||||
19-Apr-2018 | 12-CuII-CuI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB97D | LANL2DZ; 6-31G* | -2229.97704733; Eh | ||||
19-Apr-2018 | CpRhCl2_dimer | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB97D | 6-311++G** | -2447.50660355; Eh |
Results 51-60 of 197 (Search time: 0.002 seconds).