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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | DBUH+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.62180433; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1467.33917073; Eh | ||||
24-Jul-2023 | 4_H-_at_carbon_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1368.33839018; Eh | ||||
24-Jul-2023 | 4_deprot_Me_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.05242968; Eh | ||||
24-Jul-2023 | Me3SiF_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -508.38045834; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1467.40896911; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos2_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.06395759; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos3_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.05475633; Eh |
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