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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3h | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55343227; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3i | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55539533; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3j | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55223787; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3l | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55457550; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3k | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55317999; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3n | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.54818142; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -702.85641028; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3q | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.54839678; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/ACN_Clusters NicotinicAcid_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -570.06530925; Eh | |||
![]() | 17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3r | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.54801244; Eh |
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