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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 4-Jan-2024 | Me-3-oxobutanoate+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.91034283; Eh | |||
 | 4-Jan-2024 | Me-3-oxobutanoate+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -419.69218974; Eh | |||
 | 4-Jan-2024 | oxazinoisoindolium | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.48280856; Eh | |||
 | 4-Jan-2024 | butenone+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.31778734; Eh | |||
 | 4-Jan-2024 | butenone+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -230.57615812; Eh | |||
 | 4-Jan-2024 | cyanide | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -92.61396234; Eh | |||
 | 4-Jan-2024 | enfumafungine_S-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.92386051; Eh | |||
 | 4-Jan-2024 | enfumafungine_R-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.92609375; Eh | |||
 | 4-Jan-2024 | enfumafungine_R-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.43074634; Eh | |||
 | 4-Jan-2024 | enfumafungine_S-2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-TZVPP; def2-TZVPP/C | -2304.42786718; Eh |
Results 51-60 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