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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
8-Oct-2019	alledo02	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	-	-
2-Sep-2020	CM_02	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	6-31G(D)	-
2-Sep-2020	CM_01	Lledó, Agustí	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	6-31G(D)	-
12-Dec-2022	SC5OMeB_RNaphth	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.585157536596; Eh
12-Dec-2022	SC5OMeB_ScPr	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.623107508040; Eh
12-Dec-2022	SC5OMeB_4CHCl3	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	-	ZDO	-0.955296873082; Eh
12-Dec-2022	SC5OMeB_RNaphth_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.6314864697599999; Eh
12-Dec-2022	SC5OMeB_ScPr_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.72308627904; Eh
12-Dec-2022	SC5OMeB_MD	Lledó, Agustí	Amber; 20	Molecular Dynamics	-	-	-0.7012501344; Eh
2-Aug-2023	tBuPh_C5_OH_MeOH	Lledó, Agustí	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	DGDZVP	-5092.81932019; Eh

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