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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2022	/intermediates-electric-field Cu(111)-6x6-Cu2CO-E-p02	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-571.45893816; eV
	26-Dec-2022	/mechanism_and_profile/I5 I5	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-2290.30225556; Eh
	26-Dec-2022	/mechanism_and_profile/I5 I5_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-2291.1033512; Eh
	1-Mar-2023	/Minima_Calculations/W06O22H2_int W06O22H2_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.77674846; Eh
	1-Mar-2023	/Minima_Calculations/W06O21H0_int6 W06O21H0_int6	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-9.20871407; Eh
	1-Mar-2023	/Minima_Calculations/W06O20H0_int W06O20H0_int	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-8.72674738; Eh
	1-Mar-2023	/Minima_Calculations/W05O17H2_intwlindqvist W05O17H2_intwlindqvist	Petrus, Enric	ADF; 2019; 302	Geometry optimization	PBE	TZP	-
	1-Mar-2023	/Minima_Calculations/W05O17H1_intsemicircle W05O17H1_intsemicircle	Petrus, Enric	ADF; 2019	Single point	PBE	TZP	-
	1-Mar-2023	/TransitionState_Calculations/h2w2o8_ts1 h2w2o8_ts1	Petrus, Enric	ADF; 2019	Transition state	PBE	TZP	-
	1-Mar-2023	/TransitionState_Calculations/h2w6o21_ts1 h2w6o21_ts1	Petrus, Enric	ADF; 2019; 302	Transition state	PBE	TZP	-

Results 29881-29890 of 101953 (Search time: 0.019 seconds).