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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | PBu3H+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -813.98120699; 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_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.07473183; 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_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -553.49477387; Eh | ||||
24-Jul-2023 | 4_DHP-pos4_ylidene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -553.49478677; Eh | ||||
24-Jul-2023 | 4_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.59503661; Eh | ||||
24-Jul-2023 | 4_Bu_beta_elim_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1210.20512083; Eh | ||||
24-Jul-2023 | butene_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -156.87939964; Eh |
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