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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | pentenone | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.79837192; 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 | Me-3-oxobutanoate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.97456800; Eh | |||
 | 4-Jan-2024 | benzo-a-pyrene-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -766.91415829; Eh | |||
 | 4-Jan-2024 | benzo_a_pyrene | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -767.14702439; 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 | thiocyanate | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -490.58285842; Eh | |||
 | 4-Jan-2024 | oxazinoisoindolium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.66408605; Eh |
Results 41-50 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