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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Dec-2021 | /MainMechanism/Ti Int3-2S | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.29843544; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int4 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.06397961; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int5 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.15225453; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti Int5-2 | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -21.40748181; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti M-OR | Garay Ruiz, Diego | ADF; 2016 | Geometry optimization | PBE | TZ2P | -19.27539492; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS1 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -24.29553950; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS3 | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.05263522; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS3-2O | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.27633627; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS3-2S | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | -21.28341178; Eh | |||
 | 22-Dec-2021 | /MainMechanism/Ti TS3-out | Garay Ruiz, Diego | ADF; 2016 | Transition state | PBE | TZ2P | - | |||
 | 10-Jul-2017 | Mannose | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex | Geometry optimization | - | - | -138.42498076; eV | |||
 | 10-Jul-2017 | Mannose_without_-O3H | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -131.88594331; eV | |||
 | 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 |