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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
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 | ||||
22-Nov-2023 | 056852 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -398.2260363; 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 | ||||
25-Jan-2024 | aimel_116144 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -456.5104555; Eh | ||||
25-Jan-2024 | aimel_069024 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -432.9401066; Eh | ||||
25-Jan-2024 | aimel_116155 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -425.6542921; Eh | ||||
25-Jan-2024 | aimel_069011 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -400.8871792; Eh |
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
Program name
- 2495 Gaussian
Method
- 2493 RB3LYP