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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Sep-2019 | 3_ads-m_m_t-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.48567961; eV | |||
 | 10-Sep-2019 | 3_ads-m_m_b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -438.38717586; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-5 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.71429229; eV | |||
 | 10-Sep-2019 | 2_ads-m_t-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -364.77886319; eV | |||
 | 10-Sep-2019 | 2_ads-m_m-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -363.22574952; eV | |||
 | 10-Sep-2019 | 2_ads-m_m-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -363.35611009; eV | |||
 | 10-Sep-2019 | Cysteine_molecule | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:32:10) gamma-only | Geometry optimization | DFT | - | -73.42876860; eV | |||
 | 24-Apr-2019 | G32_P109_VAC | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1872.10829688; Eh | |||
 | 24-Apr-2019 | P12_P109_VAC | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | UwB97XD | 6-31g(d,p); 6-31+g(d,p) | -1871.51334257; Eh | |||
 | 24-Apr-2019 | H2O2 | Mates Torres, Eric | Gaussian; 09; ES64L-G09RevE.01 | Geometry optimization Minimum | RwB97XD | 6-31+g(d,p); 6-31g(d,p) | -151.520405169; Eh |
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