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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Feb-2020 | A | García, Cristina | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GENECP | -3720.01333334; Eh | |||
 | 26-Mar-2018 | A | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex | Geometry optimization | PBE | - | -502.71135114; eV | |||
 | 9-Feb-2018 | A | Funes-Ardoiz, Ignacio | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RM062X | - | -1126.70258992; Eh | |||
 | 11-May-2021 | A | Fondevila, Adiran J. De Aguirre | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G(D) GENECP | -1125.34282948; Eh | |||
 | 25-Apr-2020 | A-Int1a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.37188981; Eh | |||
 | 25-Apr-2020 | A-Int1c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.36318320; Eh | |||
 | 25-Apr-2020 | A-Int2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.38032723; Eh | |||
 | 25-Apr-2020 | A-Int2c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.37405374; Eh | |||
 | 25-Apr-2020 | A-Int3a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.19803338; Eh | |||
 | 25-Apr-2020 | A-Int3c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.19411247; Eh | |||
 | 25-Apr-2020 | A-Int4a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.22251705; Eh | |||
 | 25-Apr-2020 | A-Int4c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4241.20737493; Eh | |||
 | 25-Apr-2020 | A-TSInt1a-2a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.36450210; Eh | |||
 | 25-Apr-2020 | A-TSInt1c-2c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RBP86 | 6-31G* SDD GENECP | -4167.35316045; Eh | |||
 | 25-Apr-2020 | A-TSInt3a-4a | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -4241.19083258; Eh | |||
 | 25-Apr-2020 | A-TSInt3c-4c | Escofet, Imma | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization TS | RBP86 | 6-31G* SDD GENECP | -4241.18599520; Eh | |||
 | 26-Mar-2018 | A1 | Ortuño, Manuel | vasp; 5.3.5; 31Mar14 (build Jul 4 2017 09:52:38) complex | Frequencies | PBE | - | -632.14220602; eV | |||
 | 12-Mar-2022 | a111_surf-peroxo-cov_025-geo_opt-xps-icorelvl0 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -293.83087660; eV | |||
 | 12-Mar-2022 | a111_surf-peroxo-cov_025-geo_opt-xps-o21 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -432.01628302; eV | |||
 | 12-Mar-2022 | a111_surf-peroxo-cov_025-geo_opt-xps-o22 | Geiger, Julian | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Single point | DFT | - | -432.06213486; eV |