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Item hits:
| Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
|---|---|---|---|---|---|---|---|---|
 | Iq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2488.8430956; Eh | ||
 | IIq_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2488.8308333; Eh | ||
 | TSII-III_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2488.8117661; Eh | ||
 | IIId_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2488.8132836; Eh | ||
 | TSIII-IV_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2488.8132247; Eh | ||
 | IV_d_mecp | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2488.838672; Eh | ||
 | Iq_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2257.7648946; Eh | ||
 | IId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2257.7233877; Eh | ||
 | TSII-III_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2257.729197; Eh | ||
 | IIId_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2257.7312427; Eh | ||
 | TSIII-IV_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2257.7212247; Eh | ||
 | IV_sext_pytacn | Besalú-Sala, Pau | Gaussian; 16; ES64L-G16RevA.03 | UB3LYP | 6-31G(D) | -2257.7565323; Eh |
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