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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Epoxyhexane/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -310.9868374; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -11.5129401; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -11.4192618474; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/TS_isom/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1690.474025; Eh | ||||
30-Jan-2019 | /Gas_Opt/M06_2X/TS3/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | 6-311G** | -1690.4719557; Eh | ||||
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 |
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