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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 | ||||
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 | ||||
10-Jul-2023 | N2_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -109.5278211; 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 | ||||
2-Aug-2018 | N6-edge | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2911.13458741; eV | ||||
2-Aug-2018 | N6-edge-Au@2N | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2912.67015651; eV | ||||
2-Aug-2018 | N6-edge-Au@CN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2911.63999654; eV | ||||
2-Aug-2018 | N6-edge-AuCl@2N | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2917.25491688; eV | ||||
2-Aug-2018 | N6-edge-AuCl@CN | Fako, Edvin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -2915.87423880; eV | ||||
31-Jul-2023 | /N_carbons/sq_C4N0_C5N1 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.04716701; eV | ||||
31-Jul-2023 | /N_carbons/sq_C4N0_C5N1 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.31716311; eV | ||||
31-Jul-2023 | /N_carbons/sq_C4N0_C5N1 rel_331 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -615.05328501; eV | ||||
31-Jul-2023 | /N_carbons/sq_C4N0_C5N1 sc | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -615.05327808; eV | ||||
31-Jul-2023 | /N_carbons/sq_C4N0_C5N2 dos | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -617.70351862; eV | ||||
31-Jul-2023 | /N_carbons/sq_C4N0_C5N2 rel_111 | Minotaki, Maria | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -616.48349513; eV |