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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4f | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.03651898; Eh | |||
![]() | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.02487027; Eh | |||
![]() | 17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.03300278; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3128.86343344; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_3c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3205.32179477; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3205.31844334; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3128.85658480; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/H2O_Clusters 3-Bromoquinoline_H2O_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3128.86356473; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3207.45978500; Eh | |||
![]() | 17-Nov-2021 | /3-Bromoquinoline_Clusters/MeOH_Clusters 3-Bromoquinoline_MeOH_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3091.69978363; Eh |
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