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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 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4n | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.02824764; 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_4l | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.03690976; 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/MeOH_Clusters Aniline_MeOH_4m | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.03513613; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/H2O_Clusters Clonidine_H2O_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1509.96529009; 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 |
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