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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3z | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1780.75479622; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4q | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.01834371; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4r | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.02652789; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4s | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.03219976; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -420.77420142; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -553.56623699; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -553.56635719; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/ACN_Clusters Aniline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -420.77465179; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1780.78038868; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3f | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1780.77396274; Eh |
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