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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Apr-2024 | C2H4 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -78.65483539; Eh | |||
| 17-Apr-2024 | H2O | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -76.47670257; Eh | |||
| 17-Apr-2024 | EtOAc+H_bare_ion | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -308.25766773; Eh | |||
| 17-Apr-2024 | Frag_mz61_a | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -229.49255644; Eh | |||
| 17-Apr-2024 | Frag_mz61_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -229.52920329; Eh | |||
| 17-Apr-2024 | Frag_mz43 | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -152.89104962; Eh | |||
 | 24-Apr-2024 | Au40(MET)24_nanoclusters | L, Bruce | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | DFT | def2-SVP | - | |||
| 17-Apr-2024 | 26-DtBP_water_cluster | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -640.13347592; Eh |
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- 26 Single point