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Showing results 1 to 12 of 12

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	IIId_pytacn	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2257.7312427; 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	Iq_pytacn	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2257.7648946; 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	IV_sext_pytacn	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2257.7565323; Eh
	15-Dec-2021	TSII-III_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.8117661; 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_mecp	Besalú-Sala, Pau	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	UB3LYP	6-31G(D)	-2488.8132247; 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

Showing results 1 to 12 of 12