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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Sep-2024	VIIIa´	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1226.43467928; Eh
	11-Sep-2024	VIIIb	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1225.79328950; Eh
	11-Sep-2024	VII´	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1226.42388017; Eh
	11-Sep-2024	VII	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM06	6-31G LANL2DZ GENECP*	-1225.80051012; Eh
	18-Jun-2024	/Transition_states/Au/111 1312-1212	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	DFT	-	-
	1-Jun-2024	/Layer/r-TiO₂ r-TiO₂-1l-22vac	Morales-Vidal, Jordi	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_21	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75659768; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_20	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.75802139; Eh
	28-Aug-2024	AFtsc120cn_2c_dissockcn4_scan6190_1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-5056.77025921; Eh
	18-Jun-2024	/Transition_states/Ag/111 2201-1201+1001	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-

Results 81101-81110 of 104124 (Search time: 0.047 seconds).