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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_381_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24320879; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_359_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25577197; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_356_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24696262; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_353_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25074998; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_354_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25626287; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_355_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.26171546; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_358_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23844856; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_332_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25301200; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_331_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23264257; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_330_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24455015; Eh |
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Subject
- 2058 Conformation analysis
- 2058 Mass spectrometry
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- 2058 Orca