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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_c_phenyl | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3829.50950985; 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 | |||
 | 3-Feb-2017 | TS3-H2O_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; M062X; UFF | - | -983.303119139; Eh | |||
 | 3-Feb-2017 | H_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; M062X; UFF | - | -1059.74111348; Eh | |||
 | 3-Feb-2017 | TS3_gas_ | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | ONIOM; M062X; UFF | - | -983.303119139; Eh |
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