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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Apr-2024 | /CsSnBr3/orthorhombic/PBEsol Optimization | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -71.34933296; eV | |||
| 22-Apr-2024 | /CsSnBr3/tetragonal/PBEsol HSE06-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -41.54580094; eV | |||
| 22-Apr-2024 | /CsSnBr3/orthorhombic/PBE HSE06-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -81.01138055; eV | |||
| 22-Apr-2024 | /CsSnBr3/tetragonal/PBEsol Optimization | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -35.66711839; eV | |||
| 22-Apr-2024 | /CsSnBr3/tetragonal/PBE HSE06-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -40.50578137; eV | |||
| 22-Apr-2024 | /CsSnBr3/orthorhombic/PBE Optimization | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -68.05506098; eV | |||
| 22-Apr-2024 | /CsSnBr3/orthorhombic/PBEsol SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -72.42538047; eV | |||
| 22-Apr-2024 | /CsSnBr3/tetragonal/PBEsol SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -36.20413030; eV | |||
| 22-Apr-2024 | /CsSnBr3/orthorhombic/PBE SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -69.11065422; eV | |||
 | 2-Mar-2023 | bdc_linker+co2_gas_phase | Naeem, Muhammad Saad | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex | Geometry optimization | DFT | - | -134.88069843; eV |
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