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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | Me3Si+_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -408.35673937; Eh | ||||
24-Jul-2023 | 4_F-_at_phos_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1467.40049944; Eh | ||||
24-Jul-2023 | 4_F-_at_phos_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1467.32651962; Eh | ||||
24-Jul-2023 | DBU_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.12935554; Eh | ||||
24-Jul-2023 | 4_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.37273609; Eh | ||||
24-Jul-2023 | Me3SiH_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -409.24848482; Eh | ||||
24-Jul-2023 | PBu3H+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -813.98120439; Eh | ||||
24-Jul-2023 | 4_deprot_Bu_alpha_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.07473043; Eh | ||||
24-Jul-2023 | 4_Bu_beta_elim_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1210.20509861; Eh | ||||
24-Jul-2023 | 4_DHP-pos4_ylidene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -553.49478677; Eh |
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