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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Jun-2024	/Transition_states/Ir/111 2224-2121	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	27-Mar-2023	G	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2861.37523845; Eh
	14-Jun-2024	/Au25_clusters/Au25_react Au24Cuk_SR-SH_CO2	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Single point	DFT	-	-525.62980032; eV
	27-Mar-2023	A-TSInt9c-10c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RBP86	6-31G SDD GEN*	-3805.34457877; 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-Int2c	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.45832761; Eh
	27-Mar-2023	B-Int1d	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.45719538; Eh
	27-Mar-2023	B-Int1b	Escofet, Imma	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	6-31G SDD GENECP*	-2826.44904003; Eh
	31-Jul-2023	/M_S_SACs/M_sq_C5S4/Ru_sq_C5S4 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-627.93913679; eV
	31-Jul-2023	/M_S_SACs/M_sq_C5S3/Cu_sq_C5S3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-628.88126177; eV

Results 47891-47900 of 104079 (Search time: 0.033 seconds).