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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_197_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.22078519; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_193_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24382504; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_192_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23312589; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_190_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23661383; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_184_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25262619; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_200_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25192528; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_196_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25676160; Eh | ||||
17-Nov-2021 | /bare_ions 3-Aminoquinoline | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -457.65843652; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_187_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23054416; Eh | ||||
16-Jun-2023 | /GSH GSH-H_tt_185_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24998148; Eh |
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- 26 Single point