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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/ACN_Clusters Clonidine_ACN_1c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1566.28604550; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1699.07320021; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1831.85322785; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_2e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1699.06362974; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -590.20024503; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -590.19462518; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -553.03333219; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.80022896; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.79576397; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.79546693; Eh |
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