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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
13-Oct-2016 | /Rb8_Ta6 Optimization_and_Frequencies | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1965.23929827; Eh | ||||
13-Oct-2016 | /Rb8_Ta6 Optimization_and_Frequencies_part_2 | Serapian, Stefano | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | - | - | -1965.22773630; Eh | ||||
27-Mar-2017 | Mo7O24_red_opt | Melgar, Dolores | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Structure | RBP86 | - | -2281.38519234; Eh | ||||
30-Jan-2019 | /Solv_Opt/wB97XD/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RwB97XD | - | -11.5741245133; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/TS1/PCM PCM | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | 6-311G** | -1502.71569017; Eh | ||||
30-Jan-2019 | /Solv_Opt/B3LYP/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB3LYP | - | -11.5663988041; Eh | ||||
30-Jan-2019 | /Solv_Opt/M06_2x/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RM062X | - | -11.5129824486; Eh | ||||
31-Jul-2015 | /Butylamine/Catalyzed/TBD/Scan Scan | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RPM6 | - | -0.280438686170; Eh | ||||
31-Jul-2015 | /Aniline/Catalyzed/TBD/Int3 Int3 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -1107.80716653; Eh | ||||
31-Jul-2015 | /Aniline/Catalyzed/TBD/TS2_freq TS2-freq | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Structure | RB97D3 | - | -1107.80702412; Eh |
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