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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
10-Oct-2023 | H2VO4- | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -49.794665; eV | ||||
10-Oct-2023 | UO2(OH)3- | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -92.323039; eV | ||||
30-Oct-2023 | alpha-_W18O54(PO4)2__6-_BP86_no_TZP_no | Jacobs, Jake | AMS; 2021.106; r99350 | Frequencies | BP86 | - | -668.726960; eV | ||||
10-Oct-2023 | /pdl _(UO2)(H2O)2(VO2)_pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -410.513841; eV | ||||
10-Oct-2023 | /qtn _(UO2)(H2O)2(VO2)qtn_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -399.172153; eV | ||||
10-Oct-2023 | /enl _(UO2)(H2O)2(VO2)enl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -375.773018; eV | ||||
10-Oct-2023 | /pdl _(VO2)2pdl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -382.431155; eV | ||||
10-Oct-2023 | /enl _(VO2)2enl_ | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -347.730190; eV | ||||
10-Oct-2023 | /bihyat VO2(bihyat) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -224.445532; eV | ||||
10-Oct-2023 | /bihyat UO2(bihyat) | Bandeira, Nuno | AMS; 2020.101; r89258 | Frequencies | PBEc revPBEx | - | -252.523067; eV |
Results 1-10 of 70 (Search time: 0.001 seconds).
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Subject
- 19 Density functional calculations
- 19 Speciation
- 19 Uranium
- 19 Uranyl
- 19 Vanadium
- 19 Vanadyl
Method
- 51 BP86
- 19 PBEc revPBEx