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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | RFW-CMS2-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2942.49506450; eV | |||
| 21-Jun-2023 | CMS2-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.57112933; eV | |||
| 21-Jun-2023 | CMS1-CO2-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.88580026; eV | |||
 | 21-Jun-2023 | /Anionic_Model _PW11Fe(H2O)O39_5- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -468.665144; eV | |||
 | 21-Jun-2023 | /Anionic_Model _PW11Fe(H2O)O39_4- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -464.363210; eV | |||
 | 21-Jun-2023 | /Anionic_Model _PW11Ru(H2O)O39_5- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -467.007052; eV | |||
 | 21-Jun-2023 | /Anionic_Model _PW11Co(H2O)O39_4- | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -462.700539; eV | |||
 | 21-Jun-2023 | /Explicit_Counterions Hole-A,D-K4_PW11Mn(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -461.336972; eV | |||
 | 21-Jun-2023 | /Explicit_Counterions Hole-A,D-K4_PW11Co(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -458.147662; eV | |||
 | 21-Jun-2023 | /Explicit_Counterions Hole-A-K5_PW11Co(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -462.076933; eV |
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