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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_opt+1e-1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.78048018; Eh | |||
| 4-Jan-2024 | pentenone_opt+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -269.77413237; Eh | |||
| 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+2e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.63464974; Eh | |||
| 4-Jan-2024 | oxazinoisoindolium+1e | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.66408605; Eh | |||
| 4-Jan-2024 | oxazinoisoindolium | Mulks, Florian | Orca; 5.0.3; RELEASE | Single point | - | def2-QZVPP; def2-QZVPP/C | -628.48280856; Eh | |||
| 25-Jan-2024 | aimel_116063 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -424.4466927; Eh | |||
| 25-Jan-2024 | aimel_069078 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.1000194; Eh | |||
| 25-Jan-2024 | aimel_116066 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -388.5487742; Eh |
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Subject
- 84 HSAB
- 84 Lewis acids
- 84 Lewis bases
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Method
- 2492 RB3LYP