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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | cyanide-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -91.90656062; Eh | |||
| 4-Jan-2024 | cyanide | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -92.61396234; Eh | |||
| 4-Jan-2024 | PMDETA-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -518.63907798; Eh | |||
| 4-Jan-2024 | pyridine-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -247.24411183; Eh | |||
| 4-Jan-2024 | pyridine-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -246.63396680; Eh | |||
| 4-Jan-2024 | thiocyanate-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -490.47725225; Eh | |||
| 4-Jan-2024 | thiocyanate-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -490.03967532; Eh | |||
| 4-Jan-2024 | pyridine | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -247.57217756; Eh | |||
| 4-Jan-2024 | thiocyanate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -490.58285842; Eh | |||
| 4-Jan-2024 | 1-buten-3-ium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -156.09085607; Eh |
Results 31-40 of 86 (Search time: 0.001 seconds).
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Subject
- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis acids
- 86 Lewis bases
- 84 Reactivity
- 2 DFT