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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 2c-OHadduct | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1068.46089415; Eh | ||||
26-Jan-2017 | 3c+H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.877832890; Eh | ||||
26-Jan-2017 | 2c-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -992.033585211; Eh | ||||
26-Jan-2017 | 3a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -843.328432871; Eh | ||||
26-Jan-2017 | 2b-2H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -992.212731843; Eh | ||||
26-Jan-2017 | 1d | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1331.40370840; Eh | ||||
26-Jan-2017 | 3d_prima | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.484120523; Eh | ||||
26-Jan-2017 | 2a | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -993.847059045; Eh | ||||
26-Jan-2017 | 3a-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.803108262; Eh | ||||
19-Apr-2018 | 12-RhI | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | LANL2DZ; 6-31G* | -303.048678591; Eh |
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