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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Oct-2023 | gamma_-_W18O56(TeO6)__10-_PBE0_Acetonitrile_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -907.635863; eV | ||||
30-Oct-2023 | gamma_-_W18O56(TeO6)__10-_PBE0_Water_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -909.329439; eV | ||||
30-Oct-2023 | alpha-_W18O56(WO6)__10-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -825.198738; eV | ||||
30-Oct-2023 | alpha-_SiW12O40__4-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -588.126737; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -590.549465; eV | ||||
30-Oct-2023 | gamma-_SiW12O40__4-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -587.544249; eV | ||||
30-Oct-2023 | beta-_SiW12O40__4-__PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -587.960211; eV | ||||
30-Oct-2023 | alpha-_W18O54(PO4)2__6-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -883.894863; eV | ||||
30-Oct-2023 | gamma_-_W18O56(TeO6)__10-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -807.867035; eV | ||||
30-Oct-2023 | _Mo18O54(SO3)2__4-_PBE0_Acetonitrile_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -855.292153; eV |
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