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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/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/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/Iodide Iodide | González Fabra, Joan | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | -11.4721100599; 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 | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/TS1/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1502.7178725; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Reactants/Epoxyhexane/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | - | -311.1398549; Eh | ||||
21-Jun-2019 | /B2O4(C2H4)2 TS3B-C | Mateo, Anna | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | LanL2DZ; 6-311G** | -1289.39148544; Eh | ||||
30-Jan-2019 | /Gas_Opt/B3LYP/Int2/SOLV SOLV | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311G** | -1691.3688454; Eh |
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