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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 17-Jan-2023 | ACE-H_W_1_A_1_a2b_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization TS | - | def2-TZVPP | -463.45583319; Eh | |||
 | 17-Apr-2024 | EtOAc+H_Par_to_DCa | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | - | def2-TZVPP | -308.19065129; Eh | |||
| 17-Apr-2024 | EtOAc+H_Par_to_DCb | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | - | def2-TZVPP | -308.19870690; Eh | |||
| 17-Apr-2024 | Frag_mz61_a2b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization TS | - | def2-TZVPP | -229.47461171; Eh |
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