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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Sep-2017 | TSminor_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -3947.49341775; Eh | |||
 | 29-Sep-2017 | TSminor_d_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.50736302; Eh | |||
 | 29-Sep-2017 | TSmajor_d_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.51572130; Eh | |||
 | 29-Sep-2017 | 9_Me | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UwB97XD | lanl2dz; 6-31+g(d) | -2528.74630347; Eh | |||
 | 3-Feb-2017 | F_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.85589687; Eh | |||
 | 3-Feb-2017 | D_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.88215506; Eh | |||
 | 3-Feb-2017 | TS3_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.82808174; Eh | |||
 | 3-Feb-2017 | Water_solv | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -76.4253004768; Eh | |||
 | 3-Feb-2017 | C_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1352.92390868; Eh | |||
 | 3-Feb-2017 | Water_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -76.4207896597; Eh |
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