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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 29-Aug-2017 | /MoO3-x(010)_catalyst/Dehydration MoO3_vac_TS-dehydration | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex | Geometry optimization | - | - | -1214.62131812; eV | |||
 | 29-Aug-2017 | /Solvated_Calculations M_diss_charge_-2 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:47:22) gamma-only | N/A | - | - | -551.01851633; eV | |||
 | 29-Aug-2017 | /Solvated_Calculations TS_diss_charge_-1 | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jun 22 2017 15:26:47) complex | N/A | - | - | -548.89894118; eV | |||
 | 8-Sep-2017 | Ni100-6 | García Muelas, Rodrigo | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | - | - | -310.97840063; eV | |||
 | 1-Dec-2017 | /Racemization/Scan_H/TS_FAIL TS_FAIL | González Fabra, Joan | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RwB97XD | - | -783.832304928; Eh | |||
 | 17-Jan-2019 | /L3 1a | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1294.38481270; Eh | |||
 | 17-Jan-2019 | /L3 1d | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | 6-31+G* | -1445.93474431; Eh | |||
 | 30-Jun-2020 | i242102 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -171.80466916; eV | |||
 | 11-Feb-2022 | TpBr3Cu_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -1011.75573165; Eh | |||
 | 24-Jul-2020 | Mo8O26 | Petrus, Enric | ADF; 2019 | Geometry optimization | PBE | TZP | - |
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