Search
Add filters:
Use filters to refine the search results.
Item hits:
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 | 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 | ||||
25-Jan-2024 | aimel_065217 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.3267163; Eh | ||||
25-Jan-2024 | aimel_065226 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.202116; Eh |
Results 1-10 of 2494 (Search time: 0.001 seconds).
Discover
Subject
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 Electronic Population
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
Method
- 2492 RB3LYP