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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_Bu_beta_elim_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1209.50758452; Eh | ||||
24-Jul-2023 | Me3Si+_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -408.43648435; Eh | ||||
24-Jul-2023 | Me3Si+_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -408.34776597; Eh | ||||
24-Jul-2023 | Me3Si+_mecn_hess | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -408.44516186; Eh | ||||
24-Jul-2023 | F-_gas_opt | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | DFT | - | -99.58814107; Eh | ||||
24-Jul-2023 | 4_F-_at_phos_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1466.53507415; Eh | ||||
24-Jul-2023 | 4_H-_at_phos_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1367.29693731; Eh | ||||
24-Jul-2023 | PBu3H+_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -813.56764792; Eh | ||||
24-Jul-2023 | PBu3_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -813.10264797; Eh | ||||
24-Jul-2023 | 4_F-_at_carbon_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1466.54269771; Eh |
Results 11-20 of 41 (Search time: 0.001 seconds).
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Subject
- 41 Cations
- 41 Ion affinities
- 41 pKa values
Method
- 9 DFT