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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 10-Nov-2023 | NG_NO3_C02_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1239.30571769; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_376_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization | - | def2-TZVPP | -1406.22632715; Eh | |||
 | 10-Nov-2023 | 13DNG_NO3_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1034.74060049; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C03_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06261491; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C07_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06323780; Eh | |||
 | 17-Apr-2024 | EtOAc+H_hydrate | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -384.76912757; Eh | |||
| 17-Apr-2024 | DissComp_b | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -308.22149990; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C00_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06581772; Eh | |||
 | 10-Nov-2023 | DEGDN_NO3_C01_OptFreq | Haack, Alexander | Orca; 5.0.4; RELEASE | Geometry optimization | - | def2-TZVPP | -1074.06493653; Eh |
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