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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
17-Jan-2019	/L4 L-OHadduct	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1560.46467945; Eh
17-Jan-2019	/L4 1e	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1560.48734005; Eh
17-Jan-2019	/L4 1f	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31+G*	-1560.49757776; Eh
4-Jan-2022	/CH2OH_rotation_isomers/opt Cprime_Z	Limburg, Bart	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G(D) LANL2DZ GENECP	-3100.22629698; Eh
11-Feb-2022	TpBr3Cu_v1_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-25505.5696242; Eh
10-May-2016	/full_capsule_optimisations C60_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-78.89253015; Eh
10-May-2016	/full_capsule_optimisations C60_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-78.91741368; Eh
10-May-2016	/free_fullerene_optimisations C76	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-24.65835102; Eh
24-Jul-2020	MoO3_3H2O	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-
11-Feb-2022	TpBr3Cu_v2_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	DEF2TZVP DEF2QZVP GEN	-25505.5696124; Eh

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