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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 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 | TS2_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.78699666; Eh | |||
 | 3-Feb-2017 | TS3_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1968.82808174; Eh | |||
 | 3-Feb-2017 | TS1_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; M062X; UFF | - | -983.264095149; Eh | |||
 | 3-Feb-2017 | D_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Minimum | ONIOM; M062X; UFF | - | -983.351838610; 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 | |||
 | 21-Oct-2016 | b5 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 29-Jul-2024 | SP_TS2_SM11 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1284.5789277; Eh |
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