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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_116626 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.3362779; Eh | |||
![]() | 25-Jan-2024 | aimel_068602 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.2678167; Eh | |||
![]() | 25-Jan-2024 | aimel_068637 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.1849515; Eh | |||
![]() | 25-Jan-2024 | aimel_116689 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.2825526; Eh | |||
![]() | 25-Jan-2024 | aimel_068600 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.1408785; Eh | |||
![]() | 25-Jan-2024 | aimel_117050 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -456.5387114; Eh | |||
![]() | 25-Jan-2024 | aimel_117051 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -440.5171467; Eh | |||
![]() | 25-Jan-2024 | aimel_117061 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -476.394897; Eh | |||
![]() | 25-Jan-2024 | aimel_117072 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -476.3596517; Eh | |||
![]() | 25-Jan-2024 | aimel_117080 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -405.8153024; Eh |
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Subject
- 2492 Reactivity
Method
- 2492 RB3LYP