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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_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.80022896; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.79576397; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -668.79546693; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3f | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55351402; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.56033076; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55858417; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55891855; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55332668; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3g | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55413127; Eh | ||||
17-Nov-2021 | /NicotinicAcid_Clusters/MeOH_Clusters NicotinicAcid_MeOH_3e | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -784.55663607; Eh |
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