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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 27-Mar-2023 | N | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -3695.77800951; Eh | |||
 | 28-Nov-2024 | N | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -3082.76230059; Eh | |||
 | 24-Oct-2022 | /N rel | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -3.12220793; eV | |||
 | 4-Sep-2023 | N1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -1061.34464026; Eh | |||
 | 18-Jul-2018 | N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -109.452344644; Eh | |||
 | 28-Jan-2019 | N2 | Fianchini, Mauro | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM062X | - | -109.530491920; Eh | |||
 | 30-Aug-2018 | N2 | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31g(d) | -109.523780034; Eh | |||
 | 8-Nov-2024 | N2 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -109.515657055; Eh | |||
 | 11-Apr-2025 | N2 | Puggioli, Alessio | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | CC-PVDZ GEN | -109.534473161; Eh | |||
 | 10-Jul-2023 | N2_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -109.5278211; Eh | |||
 | 8-Nov-2024 | N2CHCF3 | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | 6-31G(D,P) GEN | -485.770434369; Eh | |||
 | 18-Jul-2018 | N2CHCO2Et | Besora, Maria | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB97D | 6-31g* | -415.673385500; Eh | |||
 | 17-Jul-2019 | N2O | Jover Modrego, Jesús | vasp; 5.2.12; 11Nov11 complex | Geometry optimization | DFT | - | -21.418654; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a2_PtCl3_H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1918.09801412; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a3_PtCl3_H2_Cl | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1923.85306107; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a4_PtCl3_H3_Cl2 | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1931.06055762; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a5_PtCl3_N2C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1909.31107249; eV | |||
| 5-Nov-2024 | /N3C_vacancy_formation a6_PtCl3_N3C_vac | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -1909.29201564; eV | |||
 | 20-Jun-2025 | /N3C_vacancy_formation/N3C_vacancy_formation_1N a2_PtCl3_H | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1918.56959362; eV | |||
 | 20-Jun-2025 | /N3C_vacancy_formation/N3C_vacancy_formation_1N a3_PtCl3_H2_Cl | González Acosta, José Manuel | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex | Geometry optimization | DFT | - | -1924.03267001; eV |