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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 5-May-2021 | /BenzylAlcohol_Alkene_Complex/DFT Benzylium_OH_Ethylene_2 | Ieritano, Christian | Orca; 4.2.1; RELEASE | Geometry optimization | - | def2-TZVPP | -424.52638097; Eh | |||
 | 15-Apr-2021 | /CeO2/CeO2_111/O_vacancy NN_NNN | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 16:26:21) complex | Geometry optimization | DFT | - | -282.03350315; eV | |||
| 15-Apr-2021 | /CeO2/CeO2_111/OH 3OH | Davo, Arantxa | vasp; 5.4.1; 24Jun15 (build Dec 20 2017 10:23:22) complex | Geometry optimization | DFT | - | -303.00268834; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/2H_CO2 2H_CO2 | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -168.95783331; eV | |||
| 15-Apr-2021 | /Ru/Ru_0001/H 4H | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 24 2018 10:34:10) complex | Geometry optimization | DFT | - | -154.20913403; eV | |||
| 15-Apr-2021 | /Ru Ru-bulk | Davo, Arantxa | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 03 2018 15:26:03) complex | Geometry optimization | DFT | - | -18.37901167; eV | |||
 | 17-Nov-2021 | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -835.60924422; Eh | |||
 | 17-Nov-2021 | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -702.83425031; Eh | |||
 | 17-Nov-2021 | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_3c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -835.62571620; Eh | |||
 | 17-Nov-2021 | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -702.85641028; Eh |
Results 221-230 of 3264 (Search time: 0.002 seconds).