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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
8-Mar-2018 | (IPr)2NiCl2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -2466.34392618; Eh | ||||
8-Mar-2018 | c4 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1875.11346063; Eh | ||||
8-Mar-2018 | Py_rad | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | 6-311+G** | -247.578117541; Eh | ||||
8-Mar-2018 | -OtBu | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311+G** | -233.110957850; Eh | ||||
8-Mar-2018 | Benzene | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311+G** | -232.225533473; Eh | ||||
8-Mar-2018 | (C6H6)(bpy)Ni | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311+G** | -896.898032728; Eh | ||||
8-Mar-2018 | LiOtBu | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311+G** | -240.640717108; Eh | ||||
8-Mar-2018 | 2a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1565.48974149; Eh | ||||
8-Mar-2018 | HOtBu | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | 6-311+G** | -233.680591211; Eh | ||||
8-Mar-2018 | TS-c5-Cl | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | 6-311+G** | -1928.72206679; Eh |
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