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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 23-Oct-2017 | /Subs_Diol/Chelate_Diol_Freq Chelate_Diol_Freq | González Fabra, Joan | ADF; 2016 | Single point Minimum | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/V_Product V_Product | González Fabra, Joan | ADF; 2016 | Geometry optimization | DFT | TZP | - | |||
 | 23-Oct-2017 | /Subs_Diol/TS_CC/Freq Freq | González Fabra, Joan | ADF; 2016 | Single point TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Product Product | González Fabra, Joan | ADF; 2016 | Geometry optimization TS | DFT | TZ2P | - | |||
 | 23-Oct-2017 | /Subs_Diol/Diol Diol | González Fabra, Joan | ADF; 2016 | Geometry optimization Minimum | DFT | TZ2P | - | |||
 | 20-Oct-2017 | /1V/TS-OV TS-OV | González Fabra, Joan | ADF; 2016 | TS | DFT | TZ2P | - | |||
 | 22-Feb-2020 | X_sp_basisset | García, Cristina | Gaussian; 09 | Single point Structure | RB3LYP | GENECP | -3061.2219364; Eh | |||
 | 29-Sep-2017 | TSminor_e_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -3227.26689477; Eh | |||
 | 23-Oct-2017 | /Subs_Diol/Scan Scan | González Fabra, Joan | ADF; 2016 | Single point | DFT | TZP | - | |||
 | 22-Feb-2020 | B | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3101.08521231; Eh |
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