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Showing results 5030 to 5049 of 62999 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
13-Sep-2023	auph3-H2eta1_aq	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-479.956332586; Eh
13-Sep-2023	auph3-H2eta1_vacuum	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB3LYP	6-31+G SDD GENECP*	-479.860654162; Eh
21-Jul-2017	AuPMe3	de Orbe, M. Elena	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G; SDD*	-596.603072418; Eh
14-Nov-2020	AuPMe3	Escofet, Imma	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G SDD GENECP*	-596.603072418; Eh
8-Jan-2020	AuPMe3	Escofet, Imma	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RM06	6-31G SDD GENECP*	-596.603072418; Eh
26-Feb-2024	aupme3ch3	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G SDD GENECP*	-636.913050861; Eh
26-Feb-2024	aupme3ch31	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-636.913050861; Eh
26-Feb-2024	aupme3ch3_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G SDD GENECP*	-636.919856868; Eh
23-Jan-2017	Autocatalytic_hydrogenation_of_acetone_on_Au55	Almora, Neyvis	vasp; 5.3.5; 31Mar14 (build May 07 2014 17:30:20) gamma-only	Geometry optimization	-	-	-222.43813983; eV
22-Feb-2020	B	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3101.08521231; Eh
26-Mar-2018	B	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	PBE	-	-321.90496801; eV
9-Feb-2018	B	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-897.593624927; Eh
20-Feb-2018	B	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Frequencies	-	-	-448.64546622; eV
11-May-2021	B	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UM06	6-31+G(D) GENECP	-1275.58678162; Eh
15-Feb-2023	B	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-31G SDD GENECP*	-3893.84611038; Eh
27-Mar-2023	B	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4539.32464522; Eh
27-Mar-2023	B''	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4074.75910826; Eh
1-Sep-2023	B-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1456.0459921; Eh
2-Apr-2020	B-2_doublet_(Cu-NO)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2269.08711119; Eh
2-Apr-2020	B-3_doublet_(Cu-NO)	Ortuño, Manuel	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	SDD 6-31G* 6-31+G* GEN*	-2269.07434112; Eh

Showing results 5030 to 5049 of 62999 < previous next >