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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_312_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.22967877; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_309_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24690091; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_311_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24141648; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_313_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25809203; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_320_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.26412568; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_321_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23591495; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_322_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23220237; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_307_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24154652; Eh |
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Subject
- 2058 Conformation analysis
- 2058 Mass spectrometry
Program name
- 2058 Orca