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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.16384758; Eh | ||||
31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.38245724; Eh | ||||
31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4661.75036459; Eh |
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Subject
- 161 Carbocations
- 126 Amides
- 126 Dications
- 86 Acidity
- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis bases
- 84 Reactivity
- 47 Cations
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Method
- 109 DLPNO-CCSD(T)
- 20 DFT