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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_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_4m | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -751.03513613; Eh | ||||
17-Nov-2021 | /Aniline_Clusters/MeOH_Clusters Aniline_MeOH_4k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -751.03920283; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/H2O_Clusters NicotinicAcid_H2O_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -513.73480436; 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_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -590.20372764; Eh | ||||
17-Nov-2021 | /Clonidine_Clusters/ACN_Clusters Clonidine_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -1699.07570966; Eh |
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