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Showing results 21 to 35 of 35
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
26-Jan-2017 | 3a-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.803108262; Eh | ||||
26-Jan-2017 | 3b | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -843.134527535; Eh | ||||
26-Jan-2017 | 3b-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -842.650109707; Eh | ||||
26-Jan-2017 | 3c | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -842.454300248; 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 | 3c-H | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -841.980528693; Eh | ||||
26-Jan-2017 | 3d | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -918.419547354; 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 | 3e | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -918.469450734; Eh | ||||
26-Jan-2017 | H2O | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -76.4360937673; Eh | ||||
26-Jan-2017 | HO···OH-· | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -151.713748250; Eh | ||||
26-Jan-2017 | OH | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -75.9476898532; Eh | ||||
26-Jan-2017 | TS1d-e | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1331.38744399; Eh | ||||
26-Jan-2017 | TS3c-d | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -918.408317249; Eh | ||||
26-Jan-2017 | TS3c-d_prima | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -842.443092692; Eh |