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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Jul-2017 | Mannose_without_-O4H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.82796329; eV | |||
 | 20-Feb-2024 | /MASnX3/MASnBr3/Cubic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -54.63997399; eV | |||
| 20-Feb-2024 | /MASnX3/MASnBr3/Cubic PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -54.76275499; eV | |||
| 20-Feb-2024 | /MASnX3/MASnBr3/Cubic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -63.86680521; eV | |||
| 20-Feb-2024 | /MASnX3/MASnBr3/Orthorhombic PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Geometry optimization | DFT | - | -109.24434968; eV | |||
| 20-Feb-2024 | /MASnX3/MASnBr3/Orthorhombic PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -109.50349884; eV | |||
| 20-Feb-2024 | /MASnX3/MASnBr3/Orthorhombic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -127.91612097; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Cubic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 22 2023 09:44:57) complex | N/A | DFT | - | -56.06646401; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Cubic PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -56.10815576; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Cubic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -65.68935231; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Monoclinic PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex | Geometry optimization | DFT | - | -111.60407960; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Monoclinic PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | - | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Monoclinic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -130.88990908; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Rhombohedral PBEsol | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 10:02:23) complex | Geometry optimization | DFT | - | -55.87149725; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Rhombohedral PBEsol-SOC | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -55.91237141; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Rhombohedral PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Sep 29 2021 13:38:42) complex | Single point | DFT | - | -65.46566319; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Triclinic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -112.20042622; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Triclinic PBEsol-SOC | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -112.27873378; eV | |||
| 20-Feb-2024 | /MASnX3/MASnCl3/Triclinic PBEsol-SOC-HSE06 | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -131.47302817; eV | |||
| 20-Feb-2024 | /MASnX3/MASnI3/Cubic PBEsol | Echeverria, Carlos | vasp; 6.3.0; 20Jan22 (build Feb 3 2022 14:08:09) complex | N/A | DFT | - | -53.02345942; eV |