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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_337_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24906658; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_334_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24649543; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_335_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25073082; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_336_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25407623; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_338_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25419722; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_341_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25035527; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_342_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25242286; Eh | |||
 | 16-Jun-2023 | /GSH GSH-H_tt_340_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24898180; Eh |
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Subject
- 2058 Conformation analysis
- 2058 Mass spectrometry
Program name
- 2058 Orca