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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 26-Sep-2023 | (3,3,1)_1 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1220.72392887; eV | |||
 | 26-Sep-2023 | (3,3,1)_2 | Mates Torres, Eric | vasp; 5.4.1; 24Jun15 (build Jul 24 2015 13:42:16) gamma-only | Geometry optimization | DFT | - | -1317.05484998; eV | |||
 | 10-Nov-2022 | 3-6a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3319.50288779; Eh | |||
 | 10-Nov-2022 | 3-7a | Liu, Lin | Gaussian; 16; ES64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -3432.86071751; Eh | |||
 | 10-Nov-2022 | 3-7b | Liu, Lin | Gaussian; 16; EM64L-G16RevA.03 | Geometry optimization Minimum | RB3LYP | GENECP | -4382.87189070; Eh | |||
 | 11-Nov-2019 | 3-_layer_IP | Mukherjee, Madhubani | Orca; 4.0; CURRENT | Single point | RHF; HFFRAGMENTINTERACTION | - | -18158.43963682; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3108.71163857; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50772352; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50597100; Eh | |||
 | 5-Aug-2022 | 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_1a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3108.72932812; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_1b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -3108.71163857; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50772352; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2b | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50761826; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2c | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50917842; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_2d | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3241.50597100; Eh | |||
 | 17-Nov-2021 | /3-Bromoquinoline_Clusters/ACN_Clusters 3-Bromoquinoline_ACN_3a | Haack, Alexander | Orca; 5.0.1; RELEASE | Geometry optimization | - | def2-TZVPP | -3374.28374381; Eh |