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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
24-Jul-2023 | F-_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -99.81136053; Eh | ||||
24-Jul-2023 | H-_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -0.63573796; Eh | ||||
24-Jul-2023 | F-_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -99.66969670; Eh | ||||
24-Jul-2023 | H-_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -0.49607210; 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_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1466.46897443; Eh | ||||
24-Jul-2023 | Me3SiH_gas_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -409.20923437; Eh | ||||
24-Jul-2023 | 4_deprot_DHP-pos2_mecn_sp | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -1366.19295558; Eh |
Results 151-160 of 161 (Search time: 0.002 seconds).
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Subject
- 120 Amides
- 120 Dications
- 41 Cations
- 41 Ion affinities
- 41 pKa values
- 41 Pyridine functionalization
Method
- 109 DLPNO-CCSD(T)
- 20 DFT