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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_064772 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -367.4508872; Eh | ||||
25-Jan-2024 | aimel_064705 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -438.0139043; Eh | ||||
25-Jan-2024 | aimel_064668 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -437.9674223; Eh | ||||
25-Jan-2024 | aimel_064636 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -433.0248903; Eh | ||||
25-Jan-2024 | aimel_064643 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -436.8082562; Eh | ||||
25-Jan-2024 | aimel_064632 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -416.9767115; Eh | ||||
25-Jan-2024 | aimel_064634 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -413.1344729; Eh | ||||
25-Jan-2024 | aimel_064630 | Cortes Guzman, Fernando | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -400.9165026; Eh | ||||
25-Jan-2024 | aimel_064600 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -437.9844921; Eh | ||||
25-Jan-2024 | aimel_064596 | Cortes Guzman, Fernando | Gaussian; 16; EM64L-G16RevA.03 | Single point Structure | RB3LYP | 6-31G(2DF,P) | -402.0819353; Eh |
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- 2491 Atomic property
- 2491 Benchmark
- 2491 Dipole
- 2491 QTAIM
- 2491 Quadrupole
- 2491 Reactivity
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- 2491 Gaussian
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