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Preview | Issue Date | Title | Author(s) | Program | Calculation type | Method(s) | Basis Set | Energy | Solv. | Vibr. | Orb. |
---|---|---|---|---|---|---|---|---|---|---|---|
15-Dec-2021 | IId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7233877; Eh | ||||
15-Dec-2021 | IIId_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8132836; Eh | ||||
15-Dec-2021 | IV_d_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.838672; Eh | ||||
15-Dec-2021 | Iq_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7648946; Eh | ||||
15-Dec-2021 | IIq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8308333; Eh | ||||
15-Dec-2021 | Iq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2488.8430956; Eh | ||||
15-Dec-2021 | TSII-III_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.729197; Eh | ||||
15-Dec-2021 | TSIII-IV_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7212247; Eh | ||||
15-Dec-2021 | IV_sext_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7565323; Eh | ||||
15-Dec-2021 | IIId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | Single point Structure | UB3LYP | 6-31G(D) | -2257.7312427; Eh |
Results 301-310 of 469 (Search time: 0.001 seconds).
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- 345 RHF
- 63 UB3LYP
- 24 RB3LYP
- 14 UM06L
- 12 RCAM-B3LYP
- 8 UCAM-B3LYP
- 3 UHF