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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-2m-I2xm | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -2207.92994501; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I5m-I7m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.14024707; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-4m-I4xm | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.14790213; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I7m-5m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.14368165; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I2xm-7m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -2207.89864081; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I4m-I5m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.15000511; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I4xm-5m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1976.11817871; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I1m-2m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1899.57150345; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-1m-I1m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1899.57084332; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl TS-I3m-4m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | sdd; 6-31+g* | -1667.78593920; Eh |
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