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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | Me3SiF_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -508.38045834; Eh | ||||
24-Jul-2023 | H-_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.62131075; Eh | ||||
24-Jul-2023 | F-_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.73376204; Eh | ||||
24-Jul-2023 | H-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -0.44561699; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1467.40896334; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_gas_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point Minimum | DFT | - | -1467.33932178; 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-pos2_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -1367.06413961; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos3_mecn_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Geometry optimization | DFT | - | -1367.05475633; Eh |
Results 51-60 of 60 (Search time: 0.001 seconds).
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- 60 Carbocations
- 60 Cations
- 60 Ion affinities
- 60 Lewis acids
- 60 pKa values