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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
3-May-2023 | A3-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1514.09069020; Eh | ||||
3-May-2023 | B1-TS_optts_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1760.62970189; Eh | ||||
24-Jul-2023 | DBU_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.12935554; Eh | ||||
24-Jul-2023 | DBUH+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -461.62180433; Eh | ||||
24-Jul-2023 | 4_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.59503661; Eh | ||||
24-Jul-2023 | butene_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -156.87939404; Eh | ||||
24-Jul-2023 | 4_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.37273609; Eh | ||||
24-Jul-2023 | Me3Si+_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -408.44515890; Eh | ||||
24-Jul-2023 | Me3Si+_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -408.35673937; Eh | ||||
24-Jul-2023 | Me3SiF_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -508.38540334; Eh |
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