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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Feb-2021 | /DiMethylSulfoxide Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.534260940; Eh | ||||
18-Feb-2021 | /DiMethylSulfoxide CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.578525670; Eh | ||||
18-Feb-2021 | /BenzylAlcohol Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.502606788; Eh | ||||
18-Feb-2021 | /Butanone Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.262727042; Eh | ||||
18-Feb-2021 | /Butanone Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.538240126; Eh | ||||
18-Feb-2021 | /Chloroform Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.133558609; Eh | ||||
18-Feb-2021 | /Cyclohexane Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.531635320; Eh | ||||
18-Feb-2021 | /Cyclohexane CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.576215875; Eh | ||||
18-Feb-2021 | /Cyclohexane Py_Add_Prod | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.497727603; Eh | ||||
18-Feb-2021 | /Dibutylether Reactive_Complex | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.400516164; Eh |
Results 21-30 of 216 (Search time: 0.002 seconds).
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Subject
- 216 carbonate decomposition
- 216 DFT
- 216 implicit solvent
- 216 organocatalysis
- 216 peroxide decomposition
- 216 peroxyformate
Program name
- 216 Gaussian
Method
- 216 RwB97XD