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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2019 | /OO_O/1_oxyls/1iso 1iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 28-Sep-2021 | /cation-accumulation Au(111)-3sqrt3x3sqrt3-Cs-Ref-2-t-1941-fs | Dattila, Federico | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only | Single point | DFT | - | -1395.84496963; eV | |||
 | 6-May-2019 | CP-3Pd-i15 | García Muelas, Rodrigo | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -1088.88246899; eV | |||
 | 11-Feb-2022 | HNSi_s_v1 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00649053; Eh | |||
 | 11-Feb-2022 | HNSi_s_v2 | Pérez-Soto, Raúl | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -1476.00324422; Eh | |||
 | 10-Feb-2020 | COOH_on_Au_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -164.50954821; eV | |||
 | 10-Feb-2020 | CO_on_Au_of_PbOdAu3p_111 | Chuong Nguyën, Huu | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -153.45586043; eV | |||
 | 21-Jun-2019 | /OO_O/3_oxyls/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /OO_O/2_oxyls/2iso 2iso | Petrus, Enric | ADF; 2016 | Geometry optimization | PBE | TZP | - | |||
 | 21-Jun-2019 | /U_Nb/1_U 1_U | Petrus, Enric | ADF; 2016 | Geometry optimization | BP86 | TZP | - |
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