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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 9-Feb-2021 | II-A | Martín Torres, Inmaculada | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 9-Feb-2021 | II-B | Martín Torres, Inmaculada | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | RB3LYP | GENECP | - | |||
 | 21-Jul-2020 | II-R | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Single point Structure | UB3LYP | DEF2SVP | -10672.0826961; Eh | |||
 | 21-Jul-2020 | II-S | Jover Modrego, Jesús | Gaussian; 09; EM64L-G09RevD.01 | Geometry optimization Minimum | UB3LYP | DEF2SVP | -10672.0865823; Eh | |||
 | 1-Mar-2022 | II10_TS_mOS_2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Frequencies | DFT | - | -884.63047978; eV | |||
| 1-Mar-2022 | II11_mOS_0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Nov 14 2017 10:53:45) complex | Geometry optimization | DFT | - | -862.42794155; eV | |||
| 1-Mar-2022 | II11_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -862.66954527; eV | |||
| 1-Mar-2022 | II1_mOS_0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.91086350; eV | |||
| 1-Mar-2022 | II1_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -857.13917364; eV | |||
| 1-Mar-2022 | II1_mOS_2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex | Geometry optimization | DFT | - | -856.94241786; eV | |||
 | 10-Jul-2023 | ii2_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -3905.4010014; Eh | |||
| 1-Mar-2022 | II2_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -867.35169584; eV | |||
| 1-Mar-2022 | II2_mOS_2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -867.29417602; eV | |||
 | 10-Jul-2023 | ii3_ccpVTZ | Morán, Lucía | Gaussian; 16; AM64L-G16RevA.03 | Single point Structure | RwB97XD | CC-PVTZ GENECP | -3905.405832; Eh | |||
| 1-Mar-2022 | II3_TS_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -865.96156529; eV | |||
| 1-Mar-2022 | II4_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -867.18049400; eV | |||
| 1-Mar-2022 | II5_TS_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -867.03793339; eV | |||
| 1-Mar-2022 | II6_mOS_0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -867.68015349; eV | |||
| 1-Mar-2022 | II6_mOS_1 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Geometry optimization | DFT | - | -867.45767187; eV | |||
| 1-Mar-2022 | II7_TS_mOS_2 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:36) complex | Single point | DFT | - | -867.06489239; eV |