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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2023	B-TSInt5b-6b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5296.36609420; Eh
27-Mar-2023	B-TSInt3d-4d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2588.11750021; Eh
27-Mar-2023	B''	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4074.75910826; Eh
27-Mar-2023	F'	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4539.34236015; 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	A'	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3737.71647156; Eh
27-Mar-2023	A	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-4202.29032570; Eh
7-Mar-2024	SP_A20	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) LANL2DZ GENECP	-516.8748186; Eh
29-Jan-2024	Hf_Int3_2S	Garay Ruiz, Diego	ADF;	Geometry optimization	PBE	TZ2P	-
27-Mar-2023	A-TSInt5c-6c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-5296.37395116; Eh

Results 48501-48510 of 104079 (Search time: 0.028 seconds).