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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_064880 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.194426; Eh | ||||
25-Jan-2024 | aimel_064885 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -475.1562563; Eh | ||||
25-Jan-2024 | aimel_064872 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -438.0082896; Eh | ||||
25-Jan-2024 | aimel_064891 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -397.0631352; Eh | ||||
25-Jan-2024 | aimel_064884 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -459.1000746; Eh | ||||
25-Jan-2024 | aimel_064869 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.1132428; Eh | ||||
25-Jan-2024 | aimel_064865 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -438.0089256; Eh | ||||
25-Jan-2024 | aimel_064840 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -438.066602; Eh | ||||
25-Jan-2024 | aimel_064797 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -418.1358263; Eh | ||||
25-Jan-2024 | aimel_064741 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -418.1822817; Eh |
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Subject
- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
Program name
- 2491 Gaussian