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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Nov-2021 | /bare_ions 3-Aminoquinoline | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -457.65843652; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.02319599; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.01632451; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.01626945; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.02279368; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1549.25791810; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1549.26383675; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_3b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1662.87535135; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1662.88441880; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1665.02148334; Eh |
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