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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 1-Mar-2022 | 0-0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -856.95150757; eV | |||
| 1-Mar-2022 | 0-0 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -871.97250962; eV | |||
| 1-Mar-2022 | 0-28 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.13089921; eV | |||
| 1-Mar-2022 | 0-29 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.13362929; eV | |||
| 1-Mar-2022 | 0-30 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.06682962; eV | |||
| 1-Mar-2022 | 0-30 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -872.30385001; eV | |||
| 1-Mar-2022 | 0-31 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.05317708; eV | |||
| 1-Mar-2022 | 0-31 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -872.70648214; eV | |||
| 1-Mar-2022 | 0-32 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.05455732; eV | |||
| 1-Mar-2022 | 0-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -856.98988748; eV | |||
| 1-Mar-2022 | 0-33 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -872.42239648; eV | |||
| 1-Mar-2022 | 0-34 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.13005617; eV | |||
| 1-Mar-2022 | 0-34 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -873.01245135; eV | |||
| 1-Mar-2022 | 0-35 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -857.13251323; eV | |||
| 1-Mar-2022 | 0-36 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -872.47811637; eV | |||
| 1-Mar-2022 | 0-36 | Daelman, Nathan | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jan 31 2018 20:07:58) gamma-only | Geometry optimization | DFT | - | -856.99243255; eV | |||
| 16-Jul-2020 | 0-Supporting-Videos | Dattila, Federico | - | - | - | - | - | - | - | - | |
 | 8-Nov-2024 | 00-TpBrCF3_2Ag_CHCO2Et | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3214.56317628; Eh | |||
 | 8-Nov-2024 | 00-TpBrCF3Ag-THF | Sciortino, Giuseppe | Gaussian; 16; ES64L-G16RevB.01 | Geometry optimization Minimum | RB3LYP | LANL2DZ 6-31G(D,P) GEN | -3140.64005270; Eh | |||
 | 25-Dec-2023 | 00-TpBrCu_NTs | Sciortino, Giuseppe | Gaussian; 16; AM64L-G16RevA.03 | Geometry optimization Minimum | UB3LYP | LANL2DZ 6-31G(D,P) GEN | -1886.00944479; Eh |