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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
![]() | 25-Jan-2024 | aimel_116273 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -388.5288853; Eh | |||
![]() | 25-Jan-2024 | aimel_116160 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -389.74914; Eh | |||
![]() | 25-Jan-2024 | aimel_068919 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -352.6045767; Eh | |||
![]() | 25-Jan-2024 | aimel_068913 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -351.3778153; Eh | |||
![]() | 25-Jan-2024 | aimel_116048 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.177333; Eh | |||
![]() | 25-Jan-2024 | aimel_069089 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.1045023; Eh | |||
![]() | 25-Jan-2024 | aimel_116055 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -388.5023479; Eh | |||
![]() | 25-Jan-2024 | aimel_116082 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -424.4367217; Eh | |||
![]() | 25-Jan-2024 | aimel_116078 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -404.5721817; Eh | |||
![]() | 25-Jan-2024 | aimel_069076 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -418.1572999; Eh |
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Subject
- 2492 Atomic property
- 2492 Benchmark
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
- 2492 Reactivity
Method
- 2492 RB3LYP