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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Solv_Opt/wB97XD/CC CC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -499.656947261; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/Cat Cat | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1179.71369653; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Int_1 Int_1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1502.38481737; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/Epoxyhexane Epoxyhexane | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -311.044430760; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | - | -188.572293711; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Int2_l Int2_l | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1690.97506591; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS_isom TS_isom | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95828039; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Int2 Int2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RwB97XD | 6-311G** | -1690.97207608; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS1 TS1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1502.36363016; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/TS2 TS2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RwB97XD | 6-311G** | -1690.95801828; Eh |
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- 447 Alcohols
- 447 Aluminum
- 447 Carbon dioxide fixation
- 447 Cyclic carbonates
- 447 Epoxy-alcohols
- 447 Glycidol
- 447 Homogeneous catalysis
- 447 IR spectroscopy
- 447 NMR spectroscopy
- 447 Reaction mechanisms
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