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Showing results 1 to 20 of 31 next >

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
21-Feb-2022	7c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G GENECP*	-890.035792304; Eh
21-Feb-2022	7j	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G LANL2DZ GENECP*	-904.423049858; Eh
21-Feb-2022	7l	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G LANL2DZ GENECP*	-900.860791736; Eh
21-Feb-2022	7q	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G GENECP*	-968.676459038; Eh
21-Feb-2022	7r	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G LANL2DZ GENECP*	-915.244818514; Eh
21-Feb-2022	G	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3131.13737534; Eh
21-Feb-2022	Int1	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3560.79963597; Eh
21-Feb-2022	Int1_2Br	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3586.00868495; Eh
21-Feb-2022	Int1_2Me	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3639.43653925; Eh
21-Feb-2022	Int1_pCl	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3575.18681249; Eh
21-Feb-2022	Int1_pI	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3571.62493719; Eh
21-Feb-2022	Int2a	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3560.80776699; Eh
21-Feb-2022	Int2a_2Br	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3586.01409975; Eh
21-Feb-2022	Int2a_2Me	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3639.44511608; Eh
21-Feb-2022	Int2a_pCl	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3575.19463318; Eh
21-Feb-2022	Int2a_pI	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3571.63254005; Eh
21-Feb-2022	Int2b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3560.80112958; Eh
21-Feb-2022	Int2b_2Br	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3586.01204672; Eh
21-Feb-2022	Int2b_2Me	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-3639.44132641; Eh
21-Feb-2022	Int2b_pCl	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD LANL2DZ GENECP*	-3575.18832277; Eh

Showing results 1 to 20 of 31 next >