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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 | |||
![]() | 10-Sep-2019 | CeO2(NO3)2 | Bandeira, Nuno | Orca; 4.0.1; RELEASE | Geometry optimization Minimum | RI-MP2 | AutoAux; SARC-ZORA-TZVPP; ZORA-def2-TZVP | -9728.07894039; 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_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.78187607; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2f | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.00715549; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_2g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1665.00808434; Eh | |||
![]() | 17-Nov-2021 | /Clonidine_Clusters/MeOH_Clusters Clonidine_MeOH_3b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1780.78012752; Eh | |||
![]() | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4j | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.02743779; 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_4i | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.02453685; Eh |
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