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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_363_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25911230; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_365_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.21492306; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_362_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.22045581; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_364_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25982066; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_360_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25534522; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_326_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24293518; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_328_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24294325; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_325_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24246196; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_327_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24662216; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_329_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24382213; Eh |
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Subject
- 2058 Conformation analysis
- 2058 Mass spectrometry
Program name
- 2058 Orca