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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 | nitrobenzene_protonated-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -435.42951356; Eh | |||
 | 31-Mar-2024 | nitrobenzene_protonated-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -434.66388760; Eh | |||
 | 31-Mar-2024 | nitrobenzene_protonated | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -435.94029002; Eh | |||
 | 31-Mar-2024 | chlorobutene+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.70935650; Eh | |||
 | 31-Mar-2024 | chlorobutene+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -615.95117654; Eh | |||
 | 31-Mar-2024 | chlorobutane+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -616.92922945; Eh | |||
 | 31-Mar-2024 | chlorobutene | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -616.03150793; Eh | |||
 | 31-Mar-2024 | DMSO-CPCM-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -551.91111038; Eh | |||
 | 31-Mar-2024 | DMSO-CPCM-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -552.29512386; Eh |
Results 11-20 of 89 (Search time: 0.001 seconds).
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Subject
- 86 Acidity
- 86 Basicity
- 86 Concept
- 86 HSAB
- 86 Lewis acids
- 86 Lewis bases
- 84 Reactivity
- 2 DFT
Program name
- 89 Orca
Calculation type
- 89 Single point