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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-May-2016	/empty_capsules_single_point C78_AAAA	Serapian, Stefano	ADF; 2013; 01	Single point	DFT	TZP	-
	28-Nov-2017	ss-PtRu-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-330.96800359; eV
	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

Results 1071-1080 of 2450 (Search time: 0.034 seconds).