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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/M06_2X_Tests/TS_M062X TS_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -2103.15659843; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Glycidol Glycidol | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -268.296266125; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/IC_M062X IC_M062X | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1838.18388589; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Water Water | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -76.4198168837; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -188.572151701; Eh | |||
 | 1-Dec-2017 | /Extra_Calculations/M06_2X_Tests/Al Al | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1569.85395513; 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/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/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 |
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