Browsing by Author Berraud-Pache, Romain
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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 13-Apr-2023 | Alizarin_neutral_opt+freq | Berraud-Pache, Romain | Orca; 5.0.3; RELEASE | Geometry optimization Minimum | DFT | def2-tzvp; def2-tzvp/C | -838.48395279; Eh |