Browsing by Author Jacobs, Jake
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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
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30-Oct-2023 | alpha-_AsW12O40__3-_B3LYP_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | B3LYP | - | -540.569211; eV | ||||
30-Oct-2023 | alpha-_AsW12O40__3-_BP86_Acetonitrile_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -447.241119; eV | ||||
30-Oct-2023 | alpha-_AsW12O40__3-_BP86_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -437.104252; eV | ||||
30-Oct-2023 | alpha-_AsW12O40__3-_BP86_Water_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -447.498986; eV | ||||
30-Oct-2023 | alpha-_AsW12O40__3-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -585.421482; eV | ||||
30-Oct-2023 | alpha-_GeW12O40__4-_B3LYP_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | B3LYP | - | -538.751055; eV | ||||
30-Oct-2023 | alpha-_GeW12O40__4-_BP86_Acetonitrile_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -453.382480; eV | ||||
30-Oct-2023 | alpha-_GeW12O40__4-_BP86_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -435.285193; eV | ||||
30-Oct-2023 | alpha-_GeW12O40__4-_BP86_Water_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -453.745908; eV | ||||
30-Oct-2023 | alpha-_GeW12O40__4-_PBE0_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE0 == Not Default == | - | -583.536718; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_B3LYP_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | B3LYP | - | -545.758151; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_Li | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -450.911162; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -453.857699; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_TBA | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -1286.284800; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_Acetonitrile_TZP_TMA | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -703.362235; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_no_TZP_Li | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -449.716042; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -443.754286; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_no_TZP_TBA | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -1283.979494; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_no_TZP_TMA | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -700.212139; eV | ||||
30-Oct-2023 | alpha-_PW12O40__3-_BP86_Water_TZP_Li | Jacobs, Jake | AMS; 2021.106; r99350 | Geometry optimization | BP86 | - | -451.170047; eV |