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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Mar-2023 | CBC_Ag_Iso1_100 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.67235700; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_106 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66095987; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_105 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66023359; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_103 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65525498; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_107 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.67016939; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_121 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66434908; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_111 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.65883114; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_120 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66749597; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_114 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66983155; Eh | ||||
15-Mar-2023 | CBC_Ag_Iso1_116 | Ieritano, Christian | Orca; 5.0.2; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -1115.66433696; Eh |
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