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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 31-Mar-2024 | chloroimidazopyrazine+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -854.09367692; Eh | |||
 | 31-Mar-2024 | chloroimidazopyrazine+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -853.87663658; Eh | |||
 | 31-Mar-2024 | chloroimidazopyrazine+0e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -854.09904796; Eh | |||
 | 31-Mar-2024 | phenol-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.33536511; Eh | |||
 | 31-Mar-2024 | phenol | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.62677503; Eh | |||
 | 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph+1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -4662.37365181; Eh | |||
 | 31-Mar-2024 | chloroimidazopyrazine-1e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -853.80227373; Eh | |||
 | 31-Mar-2024 | chloroimidazopyrazine-0e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -854.09903573; Eh | |||
 | 31-Mar-2024 | (Toluene)K(NTMS2)2ZnCH2Ph+2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | - | |||
 | 31-Mar-2024 | phenol-2e | Mulks, Florian | Orca; 5.0.4; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.78213978; Eh |
Results 1-10 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