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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_068556 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -421.8956037; Eh | |||
![]() | 25-Jan-2024 | aimel_068552 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.0169696; Eh | |||
![]() | 25-Jan-2024 | aimel_068554 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -385.9937229; Eh | |||
![]() | 25-Jan-2024 | aimel_068555 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.0267509; Eh | |||
![]() | 25-Jan-2024 | aimel_068025 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.1375964; Eh | |||
![]() | 25-Jan-2024 | aimel_068024 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.2677518; Eh | |||
![]() | 25-Jan-2024 | aimel_068046 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -423.1040109; Eh | |||
![]() | 25-Jan-2024 | aimel_068057 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.0614866; Eh | |||
![]() | 25-Jan-2024 | aimel_068063 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -403.2904497; Eh | |||
![]() | 25-Jan-2024 | aimel_068033 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -388.4530218; Eh |
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Subject
- 2492 Dipole
- 2492 Electronic Population
- 2492 QTAIM
- 2492 Reactivity
Method
- 2492 RB3LYP