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| Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
|---|---|---|---|---|---|---|---|---|---|---|---|
 | 22-Nov-2023 | 056852 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -398.2260363; Eh | |||
 | 22-Nov-2023 | bnpp-ts1-m | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | - | -2025.38173157; Eh | |||
 | 21-Nov-2023 | bnpp-ts1-m | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | GEN | -2025.38972890; Eh | |||
 | 21-Nov-2023 | npp-ts1-m | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevC.01 | Geometry optimization TS | UwB97XD | GEN | -1794.00176793; Eh | |||
 | 21-Nov-2023 | tnpp-ts1-m | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevC.01 | Single point Structure | - | - | -2256.74016325; Eh | |||
 | 25-Jan-2024 | aimel_065266 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -440.4310382; Eh | |||
| 25-Jan-2024 | aimel_065271 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -460.3016059; Eh | |||
| 25-Jan-2024 | aimel_065268 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -424.3994965; Eh | |||
| 25-Jan-2024 | aimel_065254 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -439.2262631; Eh | |||
| 25-Jan-2024 | aimel_065253 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -387.2691241; Eh |
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- 2491 Atomic property
- 2491 Benchmark
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- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity