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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
11-Oct-2022 | 18 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1902.69563064; Eh | ||||
7-Dec-2021 | 18 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
4-Jun-2018 | 18DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -249.524949038; Eh | ||||
11-Oct-2022 | 19 | Laconsay, Croix | Gaussian; 16; AS64L-G16RevC.01 | Geometry optimization Minimum | RB3LYP | DEF2SVP | -1902.72859041; Eh | ||||
7-Dec-2021 | 19 | Laconsay, Croix | Gaussian; 09; AM64L-G09RevD.01 | Single point Structure | RM062X | 6-311+G(D,P) | - | ||||
27-Jul-2023 | 19_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -381.810743821; Eh | ||||
28-Jul-2023 | 19_neutral | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -381.810743821; Eh | ||||
27-Jul-2023 | 19_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -382.277893933; Eh | ||||
28-Jul-2023 | 19_protonated | Ahmed, Yusef | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | RM062X | DEF2SVP | -382.277893933; Eh | ||||
4-Jun-2018 | 19DMF | Artus Suarez, Lluis | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2255.95568138; Eh | ||||
4-Jun-2018 | 19F | Artus Suarez, Lluis | Gaussian; 09; ES64L-G09RevD.01 | Geometry optimization Minimum | RM06 | 6-31+G** | -2408.28675018; Eh | ||||
31-Mar-2023 | 1_2DITHIOLE3THIONE_1 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1310.39468853; Eh | ||||
31-Mar-2023 | 1_2DITHIOLE3THIONE_2 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1310.40564134; Eh | ||||
31-Mar-2023 | 1_2DITHIOLE3THIONE_3 | Ieritano, Christian; Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1310.46264044; Eh | ||||
10-Sep-2019 | 1_ads-b-1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -291.47929367; eV | ||||
10-Sep-2019 | 1_ads-b-2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.40395596; eV | ||||
10-Sep-2019 | 1_ads-b-3 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -291.38489131; eV | ||||
10-Sep-2019 | 1_ads-b-4 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.52538447; eV | ||||
10-Sep-2019 | 1_ads-b-5 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 30 2015 22:17:36) complex | Geometry optimization | DFT | - | -291.56847960; eV | ||||
10-Sep-2019 | 1_ads-b-6 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jun 13 2018 12:02:29) complex | Geometry optimization | DFT | - | -291.31363837; eV |