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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -0.962288; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.717258; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.563540; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.650094; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.688548; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.532222; eV | |||
 | 6-Dec-2023 | adf-pbe0 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.661788; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.148647; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.719434; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.836394; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.348429; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.112620; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.813858; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -2.088508; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.968267; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.938813; eV | |||
 | 6-Dec-2023 | adf-pbe0-d3 | Vlaisavljevich, Bess | AMS; 2022.103; r104886 | Single point | PBE | TZP | -1.974120; eV | |||
 | 17-Aug-2023 | aDoublet_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | UB3LYP | GEN | -2406.81766554; Eh | |||
 | 17-Aug-2023 | aDoubletOther_log | Tantillo, Dean | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization Minimum | UB3LYP | GEN | -2406.82123865; Eh | |||
 | 14-Feb-2024 | adsorbed CO2 on Cu | Zhang, Zhiming | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Dec 01 2020 22:07:39) complex | Frequencies | DFT | - | -1227.68670587; eV |