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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
21-Feb-2024 | BH2_opt_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1441.58907063; Eh | ||||
21-Feb-2024 | F_perp_U | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41618169; Eh | ||||
21-Feb-2024 | F_perp_R | Novotny, Jan | Orca; 5.0.3; RELEASE | Single point | DFT | def2-TZVPP | -1515.41408586; Eh | ||||
21-Feb-2024 | DMSO_Cl4_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -2775.80579162; Eh | ||||
21-Feb-2024 | F_relaxed_scan | Novotny, Jan | Orca; 5.0.4; RELEASE | Geometry optimization | DFT | def2-TZVPP | -1515.41990541; Eh | ||||
21-Feb-2024 | NMMP_rigid_scan | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -326.35531444; Eh | ||||
21-Feb-2024 | Cl_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1875.71195414; Eh | ||||
21-Feb-2024 | CN_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1508.38508387; Eh | ||||
21-Feb-2024 | CH3_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1455.46550587; Eh | ||||
21-Feb-2024 | F_opt | Novotny, Jan | Orca; 5.0.4; RELEASE | Single point | DFT | def2-TZVPP | -1515.42362525; Eh |
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- 161 Carbocations
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- 101 Amides
- 101 Dications
- 60 Cations
- 60 Ion affinities
- 60 pKa values
- 60 Pyridine functionalization
- 51 Fulgides
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