Browsing by Subject Polyoxometalates
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 8-Apr-2020 | 0e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 8-Apr-2020 | 12e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 8-Apr-2020 | 18e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 8-Apr-2020 | 1e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 8-Apr-2020 | 24e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 8-Apr-2020 | 6e_reduced | Petrus, Enric | ADF; 2019 | Single point | OPBE | TZP | - | |||
 | 20-Sep-2019 | andersontype1 | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype1_Prod | Mateo, Ana | ADF; 2016 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype2_Prod1 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | andersontype2_Prod2 | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
| 20-Sep-2019 | boroncluster | Mateo, Ana | ADF; 2017 | Geometry optimization | BP86 | TZP | - | |||
 | 8-Apr-2020 | Capsule_M1 | Petrus, Enric | ADF; 2019 | Geometry optimization | OPBE | TZP | - | |||
 | 8-Apr-2020 | Capsule_M2 | Petrus, Enric | ADF; 2019 | Geometry optimization | OPBE | TZP | - | |||
 | 27-Mar-2017 | carbonate_raman | Melgar, Dolores | ADF; 2012; 01 | Single point | DFT | TZP | - | |||
 | 10-Jul-2017 | Dawson-G_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -773.52467024; eV | |||
 | 10-Jul-2017 | Dawson-M_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -773.56549338; eV | |||
 | 10-Jul-2017 | Dawson-TS_asso | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.15241280; eV | |||
 | 10-Jul-2017 | Dawson-TS_diss | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Improved Dimer Method | - | - | -773.12346280; eV | |||
 | 10-Jul-2017 | Dawsson-TS_epim | Rellán, Marcos | vasp; 5.3.3; 18Dez12 (build Apr 2 2013 15:16:02) gamma-only | Geometry optimization | - | - | -772.41761892; eV |