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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -686.36250622; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_4c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -819.13754268; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_4a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -819.12062199; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.76985257; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3j | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.77269191; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3l | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.76893573; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3h | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.77107281; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3i | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.77172979; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1780.77541035; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1566.29157928; Eh |
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