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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 | |||
 | 9-Feb-2018 | TS-SR-2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -2444.84558792; Eh | |||
 | 9-Feb-2018 | TS-RS-2 | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -2444.85763506; Eh | |||
 | 9-Feb-2018 | A | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.70258992; Eh | |||
 | 9-Feb-2018 | C | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.68760449; Eh | |||
 | 9-Feb-2018 | B | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -897.593624927; Eh | |||
 | 9-Feb-2018 | BTM-Ac-OAc | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1546.74561623; Eh |
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