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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jun-2023 | NBH | Alvarado-Huayhuaz, Jesus | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -679.96846887; Eh | ||||
24-Jun-2023 | BH | Alvarado-Huayhuaz, Jesus | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | DFT | def2-TZVP | -475.45388645; Eh |
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