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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
27-Feb-2019 | OH-1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -75.9476898532; Eh | ||||
27-Feb-2019 | _HO--OH_-1 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -151.713681100; Eh | ||||
27-Feb-2019 | H2O2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -151.561812656; Eh | ||||
27-Feb-2019 | MECP-A-T | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* | -1255.62429640; Eh | ||||
27-Feb-2019 | MECP-A-S | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* | -1255.62429553; Eh | ||||
27-Feb-2019 | _HO--OH_-2 | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -151.895544104; Eh | ||||
27-Feb-2019 | MT_A-1d-S | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31+G* | -1255.62933375; Eh | ||||
27-Feb-2019 | MECP-B-S | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* | -1179.67542523; Eh | ||||
27-Feb-2019 | MECP-B-T | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | 6-31+G* | -1179.67542158; Eh | ||||
27-Feb-2019 | 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1255.43774291; Eh |
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