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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_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1467.32651666; 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_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -461.12939917; 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_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1367.37275497; 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 | 4_H-_at_phos_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1368.26946211; Eh |
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