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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
18-Feb-2021 | /BenzylAlcohol TS_Py_Addition | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.495638181; 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 TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.361658508; 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 | /Butanone TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.516766782; 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 TS_Peroxo_Break | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.345106380; 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 TS_Decomp | Garay Ruiz, Diego | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G(D,P) | -670.504021610; 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 |
Results 31-40 of 398 (Search time: 0.002 seconds).
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Subject
- 398 carbonate decomposition
- 398 DFT
- 398 organocatalysis
- 398 peroxide decomposition
- 398 peroxyformate
Calculation type
Method
- 311 RwB97XD
- 87 DLPNO-CCSD(T)