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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Jul-2021	TaO4_4H	Petrus, Enric	ADF; 2019	Geometry optimization	PBE	TZP	-1.88192986; Eh
	1-Oct-2021	Cu_F_9BBN_hfib_am	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3993.03894325; Eh
	1-Oct-2021	Cu_F_9BBN_hfib_m	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	TZVP	-3993.04540901; Eh
	1-Jun-2022	Pt_3xN6_1xC	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1318.87024968; eV
	1-Jun-2022	Pt_4xN6	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1318.95463843; eV
	6-Jun-2021	/redCO2_high-coverage Pd(111)-CO-075ML	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-519.40672778; eV
	30-Aug-2021	fe4co4_K	Jover Modrego, Jesús	Gaussian; 09; ES64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	GEN	-15483.4770735; Eh
	25-Jun-2024	/Intermediates/Cu/110 C2H7N_1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-
	18-Jun-2024	/Transition_states/Pt/111 2521-2513+0011	Morandi, Santiago	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	DFT	-	-
	25-Jun-2024	/Intermediates/Ni/110 CH2	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-

Results 59001-59010 of 104126 (Search time: 0.034 seconds).