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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 I5m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | sdd; 6-31+g* | -1976.16372307; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl I7m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | sdd; 6-31+g* | -1976.15255387; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl I2xm | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | sdd; 6-31+g* | -2207.93303550; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl I4xm | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | sdd; 6-31+g* | -1976.15148606; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl I4m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | sdd; 6-31+g* | -1976.16639617; Eh | ||||
16-Jul-2018 | /Ru-PMe-OAc-Cl I3m | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | sdd; 6-31+g* | -1667.79712378; 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 |
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- 608 Homogeneous catalysis
- 518 DFT
- 497 Reaction mechanisms
- 469 Alcohols
- 469 Carbon dioxide fixation
- 447 Aluminum
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 IR spectroscopy
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