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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_066616 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -421.9293704; Eh | |||
![]() | 25-Jan-2024 | aimel_066635 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -421.9398937; Eh | |||
![]() | 25-Jan-2024 | aimel_066625 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.0131674; Eh | |||
![]() | 25-Jan-2024 | aimel_066624 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -366.1140757; Eh | |||
![]() | 25-Jan-2024 | aimel_066621 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -385.9785553; Eh | |||
![]() | 25-Jan-2024 | aimel_066636 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -366.1699158; Eh | |||
![]() | 25-Jan-2024 | aimel_066638 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -366.1673397; Eh | |||
![]() | 25-Jan-2024 | aimel_066631 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -457.773112; Eh | |||
![]() | 25-Jan-2024 | aimel_066761 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -436.6970612; Eh | |||
![]() | 25-Jan-2024 | aimel_066758 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -436.6967462; Eh |
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Subject
- 2492 Atomic property
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Quadrupole
Method
- 2492 RB3LYP