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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Mar-2023	/Minima_Calculations/W07O23H2_int W07O23H2_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.93433567; Eh
	1-Mar-2023	/Minima_Calculations/W06O22H1_int W06O22H1_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.73928050; Eh
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p03	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-571.66816435; eV
	26-Dec-2022	/mechanism_and_profile/I6 I6	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2290.28905916; Eh
	26-Dec-2022	/mechanism_and_profile/I6 I6_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2291.0949666; Eh
	26-Mar-2024	TSA4-T	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	UB3LYP	6-31G SDD GENECP*	-1522.02958207; Eh
	1-Mar-2023	/Minima_Calculations/W06O20H0_intpara W06O20H0_intpara	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.71914416; Eh
	1-Mar-2023	/Minima_Calculations/W10O32H1_int W10O32H1_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-13.82667080; Eh
	1-Mar-2023	/Minima_Calculations/W07O24H0_int W07O24H0_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-10.54030013; Eh
	1-Mar-2023	/TransitionState_Calculations/h2w6o21_ts2 h2w6o21_ts2	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-

Results 29471-29480 of 101953 (Search time: 0.022 seconds).