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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 24-Jul-2020 | H3O | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - | |||
 | 29-Aug-2017 | /Solvated_Calculations G_diss_charge_-1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -549.75960173; eV | |||
 | 29-Aug-2017 | /Solvated_Calculations TS_diss_charge_0 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Aug 29 2016 09:59:29) complex | N/A | - | - | -547.59925486; eV | |||
 | 21-Oct-2016 | e1 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | |||
 | 17-Jan-2019 | /L3 1c-OHadduct | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1445.92680308; Eh | |||
 | 17-Jan-2019 | /L4 TS1d-e | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | UB3LYP | 6-31+G* | -1560.45242680; Eh | |||
 | 17-Jan-2019 | /L4 1d | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1560.46221970; Eh | |||
 | 17-Jan-2019 | /L4 1c | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1484.51255292; Eh | |||
 | 29-Sep-2017 | 5_e_gas | Fernández, Víctor | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | ONIOM; wB97XD; UFF | lanl2dz; 6-31+g(d) | -1808.69525247; Eh | |||
 | 8-May-2017 | Ru-32003 | García Muelas, Rodrigo | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -351.68573593; eV |
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