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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/M062X/Reactants/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1569.85435603; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -268.296365635; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -76.4198262053; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -188.572162436; Eh | ||||
1-Dec-2017 | /Extra_Calculations/DFTAnalysis_Concerted_TS_CC/M062X/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -1838.18506878; Eh |
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