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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_7 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82618873; Eh | ||||
15-Mar-2023 | CBC_31 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82700924; Eh | ||||
15-Mar-2023 | CBC_307 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82601402; Eh | ||||
15-Mar-2023 | CBC_785 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82286611; Eh | ||||
15-Mar-2023 | CBC_644 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.82564320; Eh | ||||
15-Mar-2023 | CBD_277 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.83176597; Eh | ||||
15-Mar-2023 | CBD_44 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.83119033; Eh | ||||
15-Mar-2023 | CBD_74 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.83091485; Eh | ||||
15-Mar-2023 | CBD_185 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.83116978; Eh | ||||
15-Mar-2023 | CBD_26 | Ieritano, Christian | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | - | def2-TZVPP | -968.83469422; Eh |
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- 220 Orca