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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
16-Jun-2023 | /GSH GSH-H_tt_117_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25248634; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_146_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24321675; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_145_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25447391; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_144_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.26260991; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_143_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25511740; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_142_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23049082; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.78012752; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.78187607; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.00808434; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_124_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24713976; Eh |
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- 26 Single point