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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | 4_H-_at_carbon_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.27120993; Eh | ||||
24-Jul-2023 | 4_H-_at_carbon_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1368.27119171; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos4_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.11068763; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos4_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.11062474; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos3_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.05622747; Eh | ||||
24-Jul-2023 | Me3SiF_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -508.38533483; Eh | ||||
24-Jul-2023 | Me3SiH_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -409.24632905; Eh | ||||
24-Jul-2023 | Me3SiF_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -508.38540334; Eh | ||||
24-Jul-2023 | Me3SiH_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -409.24633254; Eh | ||||
24-Jul-2023 | DBUH+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.62180516; Eh |
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