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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Feb-2021 | /Cyclohexane Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.131042628; Eh | ||||
18-Feb-2021 | /Dibutylether Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.259379763; Eh | ||||
18-Feb-2021 | /Dibutylether TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.507499568; Eh | ||||
18-Feb-2021 | /Dibutylether CO2 | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -188.577643036; Eh | ||||
18-Feb-2021 | /Dibutylether tBuOH | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -233.676910739; Eh | ||||
18-Feb-2021 | /Dibutylether Peroxyformate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -422.134370656; Eh | ||||
18-Feb-2021 | /Dibutylether Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.532973137; Eh | ||||
18-Feb-2021 | /Dichloromethane Py | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -248.263343714; Eh | ||||
18-Feb-2021 | /Dichloromethane TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.515499573; Eh | ||||
18-Feb-2021 | /Dichloromethane Carbonate | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G(D,P) | -670.537589612; Eh |
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- 655 DFT
- 485 organocatalysis
- 398 carbonate decomposition
- 398 implicit solvent
- 398 peroxide decomposition
- 398 peroxyformate
- 219 hafnium
- 219 titanium
- 219 transition metal catalysis
- 148 molybdenum
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