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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_3y | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.75546138; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3q | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.76458041; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3s | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.76333060; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3t | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.76358714; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3w | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.75672874; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3x | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.75732425; 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 | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -513.73840096; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -590.20181724; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -590.20372764; Eh |
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