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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
30-Oct-2023 | /Explicit_Counterions/Alkyl_Ammonium TBA3_PW12O40_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -1301.176481; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals Na8H_B-PW9O34_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -390.294062; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals Na8H_A-PW9O34_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -389.123030; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals Li7_PW11O39_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -466.258411; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals K7_PW11O39_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -461.158252; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals Na7_PW11O39_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -459.987642; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals Na3_PW12O40_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -452.434647; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkali_Metals Li3_PW12O40_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -454.619053; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkyl_Ammonium TPA3_PW12O40_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -1103.799944; eV | ||||
30-Oct-2023 | /Explicit_Counterions/Alkyl_Ammonium TEA3_PW12O40_ | Thompson, Jake | AMS; 2021.106; r99350 | Geometry optimization | PBE | - | -906.990844; eV |
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