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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Jul-2024 | SP_TSA2biso | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1321.3910774; Eh | |||
 | 29-Jul-2024 | SP_F3-flat | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1090.2834794; Eh | |||
 | 29-Jul-2024 | TSB6biso_3 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RB3LYP | 6-31G(D) SDD GENECP | -1116.55523363; Eh | |||
 | 29-Jul-2024 | P2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) GEN | -477.344290919; Eh | |||
 | 8-May-2017 | Ru-30201 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -358.02114173; eV | |||
 | 3-Feb-2017 | TS1_solvent | Fernández, Víctor | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RM062X | - | -1968.79114978; Eh | |||
 | 21-Oct-2016 | b4 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 29-Jul-2024 | A2a | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D) SDD GENECP | -1321.12799150; Eh | |||
 | 29-Jul-2024 | SP_E2_SM15 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1284.3124949; Eh | |||
 | 29-Jul-2024 | SP_E3-chair | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | 6-311+G(D,P) SDD GENECP | -1074.3150851; Eh |
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