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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CH2NH_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -182.26781476; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -178.29568957; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH2_regen | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.53000901; eV | |||
 | 25-Feb-2021 | /Mechanisms/Chemical_Path/3_H CHNH3 | Brennan, Kevin | vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Oct 02 2019 15:04:02) complex | Geometry optimization | DFT | - | -181.28098272; eV | |||
 | 5-May-2023 | /Bare_ligands bpnp_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | - | def2-TZVPP | -912.17513116; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.19291733; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_triplet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21409597; Eh | |||
| 5-May-2023 | /DFT_Optimization bpnp_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5848.21386581; Eh | |||
| 5-May-2023 | /DFT_Optimization dpip_Cu2_OH_TFA3_singlet_opt | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization | HFTyp; UHF | def2-TZVPP | -5826.11095504; Eh | |||
 | 16-Feb-2021 | ZrO2_StoichiometricSurf_PBE | de Souza, Eugenio | QuantumEspresso; 6.3 | Geometry optimization | PBE | Ultrasoft | -107528.860846; eV |
Results 341-350 of 3264 (Search time: 0.002 seconds).