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Showing results 2383 to 2402 of 93715 < previous next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
22-Feb-2020	A	García, Cristina	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3720.01333334; Eh
26-Mar-2018	A	Ortuño, Manuel	vasp; 5.3.5; 31Mar14 (build May 07 2014 16:01:45) complex	Geometry optimization	PBE	-	-502.71135114; eV
9-Feb-2018	A	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RM062X	-	-1126.70258992; Eh
11-May-2021	A	Fondevila, Adiran J. De Aguirre	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31+G(D) GENECP	-1125.34282948; Eh
15-Feb-2023	A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G SDD GENECP*	-2066.96123900; Eh
27-Mar-2023	A	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4202.29032570; Eh
28-Nov-2024	A	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2392.06523698; Eh
11-Apr-2025	A	Puggioli, Alessio	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	CC-PVDZ LANL2DZ GEN	-4090.53258099; Eh
27-Mar-2023	A'	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3737.71647156; Eh
1-Sep-2023	A-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1456.4804449; Eh
30-Apr-2024	A-1a	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1456.4804449; Eh
1-Sep-2023	A-1j	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1341.9489764; Eh
30-Apr-2024	A-1j	Xie, Jiale	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	DEF2TZVP	-1341.9489764; Eh
22-Sep-2023	A-e	Villar-Yanez, Alba	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-2290.15018535; Eh
27-Mar-2023	A-Int10a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GEN*	-3805.36450328; Eh
27-Mar-2023	A-Int10c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GEN*	-3805.35846371; Eh
25-Apr-2020	A-Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4167.37188981; Eh
27-Mar-2023	A-Int1a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44106958; Eh
25-Apr-2020	A-Int1c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4167.36318320; Eh
27-Mar-2023	A-Int1c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44487863; Eh

Showing results 2383 to 2402 of 93715 < previous next >