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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -268.418815574; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -76.4547664782; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1838.93901688; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3 B3LYP_D3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -2104.02860710; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1570.57266550; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -188.643184827; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3/DZP DZP | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | - | -2103.50675988; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -1839.02411117; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -76.4553325749; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/B3LYP_D3BJ/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | - | -188.644648902; Eh |
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Subject
- 68 Aryl
- 68 Boranes
- 68 borilation
- 68 Cross-coupling
- 68 Nickel
- 62 Alcohols
- 62 Aluminum
- 62 Carbon dioxide fixation
- 62 Cyclic carbonates
- 62 Epoxy-alcohols
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