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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_066362 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -439.2489356; Eh | |||
![]() | 25-Jan-2024 | aimel_066370 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.36076; Eh | |||
![]() | 25-Jan-2024 | aimel_066523 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -400.8010626; Eh | |||
![]() | 25-Jan-2024 | aimel_066537 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -384.7309819; Eh | |||
![]() | 25-Jan-2024 | aimel_066522 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -400.801444; Eh | |||
![]() | 25-Jan-2024 | aimel_066510 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -364.8323495; Eh | |||
![]() | 25-Jan-2024 | aimel_066521 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -400.7971609; Eh | |||
![]() | 25-Jan-2024 | aimel_066520 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -384.7727582; Eh | |||
![]() | 25-Jan-2024 | aimel_066519 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -400.8075582; Eh | |||
![]() | 25-Jan-2024 | aimel_066527 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -363.6494997; Eh |
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- 2492 Atomic property
- 2492 Electronic Population
- 2492 Quadrupole
- 2492 Reactivity