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Showing results 1 to 13 of 13

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Sep-2019	Calix5OMe	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	-	-
	13-Sep-2019	Calix5OMe_coronene	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	-	-
	13-Sep-2019	Calix5OMe_perylene	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	-	-
	12-Dec-2022	SC5OMeB_4CHCl3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.955296873082; Eh
	12-Dec-2022	SC5OMeB_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.7012501344; Eh
	12-Dec-2022	SC5OMeB_RNaphth	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.585157536596; Eh
	12-Dec-2022	SC5OMeB_RNaphth_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.6314864697599999; Eh
	12-Dec-2022	SC5OMeB_ScPr	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.623107508040; Eh
	12-Dec-2022	SC5OMeB_ScPr_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.72308627904; Eh
	25-May-2022	Self-folding_cavitand	lopez, ricard	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	6-31G(D)	-4895.67205641; Eh
	2-Aug-2023	tBuPh_C5_OH_MeOH	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DGDZVP	-5092.81932019; Eh
	2-Aug-2023	tBuPh_C5_OH_MeOH_C60	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	-	VSTO-6G	-
	2-Aug-2023	tBuPh_C5_OH_MeOH_C70	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	VSTO-6G ZDO	-

Showing results 1 to 13 of 13