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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | PMDETA-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -519.15664865; Eh | |||
| 4-Jan-2024 | phenolate-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.99903443; Eh | |||
| 4-Jan-2024 | phenolate-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -305.67420932; Eh | |||
| 4-Jan-2024 | PMDETA | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -519.42145543; Eh | |||
| 4-Jan-2024 | pentenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.79837192; Eh | |||
| 4-Jan-2024 | phenolate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -306.04881751; Eh | |||
| 4-Jan-2024 | Li-pentenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -277.25662024; Eh | |||
| 4-Jan-2024 | Li-pentenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -277.28350834; Eh | |||
| 4-Jan-2024 | Li-pentenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -277.14402122; Eh | |||
| 4-Jan-2024 | Me-3-oxobutanoate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.97456800; Eh |
Results 11-20 of 86 (Search time: 0.001 seconds).
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Subject
- 86 Acidity
- 86 Basicity
- 86 HSAB
- 86 Lewis acids
- 86 Lewis bases
- 84 Reactivity
- 2 DFT
Program name
- 86 Orca