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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/TS TS | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | - | -2103.15716984; 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 | ||||
8-Oct-2019 | /Decarboxylation/M06_2X/Int Int | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RM062X | 6-311G(D,P) | -456.777829265; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/Ensemble_Oriented Ensemble_Oriented | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.355030611; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/GC_R GC_R | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.902150062; Eh | ||||
8-Oct-2019 | /Decarboxylation/M06_2X/TS/Before Before | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -456.902119692; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TMA TMA | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -174.431219736; Eh | ||||
8-Oct-2019 | /Racemization/TMA_Cat/M06_2X/TS1/After After | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | 6-311G(D,P) | -631.356418435; Eh |
Results 51-60 of 68 (Search time: 0.002 seconds).