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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_178_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25710239; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_171_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23420995; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_191_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25485419; 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_175_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23053492; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_189_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24867687; 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 | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_176_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.25126352; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_172_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.23294118; Eh | |||
![]() | 16-Jun-2023 | /GSH GSH-H_tt_169_OptFreq | Haack, Alexander | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1406.24008728; Eh |
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Subject
- 2058 Conformation analysis
- 2058 Mass spectrometry
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- 2058 Orca