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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/B3LYP/Reactants/Iodide/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -11.5658994; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Reactants/CO2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -188.6434599; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/IC IC | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1491.14619951; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Int2_l/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1691.3791992; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Int2_l Int2_l | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1691.31771559; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Int1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1502.732974; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Reactants/CO2 CO2 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | - | -188.641138787; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Reactants/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | -11.4721100599; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Int1 Int1 | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Geometry optimization Minimum | RB3LYP | 6-311G** | -1502.67692450; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Reactants/Cat/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1179.984843; Eh |
Results 21-30 of 107 (Search time: 0.001 seconds).