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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
25-Apr-2020 | B-TSInt1b-2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.35742293; Eh | ||||
27-Mar-2023 | B-TSInt1b-2b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2826.43590736; Eh | ||||
25-Apr-2020 | B-TSInt1d-2d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.36280837; Eh | ||||
27-Mar-2023 | B-TSInt1d-2d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2826.44614476; Eh | ||||
25-Apr-2020 | B-TSInt3b-4b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.18953982; Eh | ||||
27-Mar-2023 | B-TSInt3b-4b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2588.11570515; Eh | ||||
25-Apr-2020 | B-TSInt3d-4d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -4241.18893406; Eh | ||||
27-Mar-2023 | B-TSInt3d-4d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -2588.11750021; Eh | ||||
27-Mar-2023 | B-TSInt5b-6b | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -5296.36609420; Eh | ||||
27-Mar-2023 | B-TSInt5d-6d | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -5296.36779372; Eh | ||||
21-Oct-2016 | b1 | García Muelas, Rodrigo | Gaussian; 09; EM64L-G09RevA.02 | Single point Structure | RB3LYP | - | - | ||||
26-Mar-2018 | B1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -711.33672930; eV | ||||
4-Sep-2023 | B1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -869.596792633; Eh | ||||
7-Mar-2024 | B1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1331.64504477; Eh | ||||
26-Mar-2024 | B1 | García-Padilla, Eduardo | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | 6-31G* SDD GENECP | -1522.09112414; Eh | ||||
1-Sep-2023 | B1-1a | Xie, Jiale | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | UM06 | DEF2TZVP | -1982.8859895; Eh | ||||
12-Mar-2022 | b110_surf-peroxo-cov_025-geo_opt-xps-o45 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -717.92758502; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_025-geo_opt-xps-o46 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -717.88783235; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_025-geo_opt-xps-o47 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -718.02091027; eV | ||||
12-Mar-2022 | b110_surf-peroxo-cov_025-geo_opt-xps-o48 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -715.96433563; eV |