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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M_=_Ru(III_II) K5_GeW11Ru(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -456.758620; eV | |||
 | 21-Jun-2023 | /Anionic_Model _PW11Mn(H2O)O39_5- | Thompson, Jake | AMS; 2021.103; r96797 | Geometry optimization | PBE | - | -470.168149; eV | |||
 | 21-Jun-2023 | RFW-CMS1-water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2943.54061139; eV | |||
| 21-Jun-2023 | RFW-CMS1-CO2-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.86847974; eV | |||
| 21-Jun-2023 | RFW-CMS2-CO2-Opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2949.78064943; eV | |||
 | 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M_=_Ru(III_II) K5_SiW11Ru(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -463.137274; eV | |||
 | 21-Jun-2023 | /Functional_Effect/Explicit_Counterions/M_=_Ru(III_II) K6_SiW11Ru(H2O)O39 | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -466.651310; eV | |||
| 21-Jun-2023 | Bare-Fw | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2930.44126888; eV | |||
| 21-Jun-2023 | RFW-CMS1-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.61076416; eV | |||
| 21-Jun-2023 | RFW-CMS2-2water-opt | Vlaisavljevich, Bess | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 01 2018 11:56:12) gamma-only | Geometry optimization | DFT | - | -2956.48732148; eV |
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