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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	13-Feb-2023	/scan_ring_opening geom_67	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.70433785; Eh
	13-Feb-2023	/scan_ring_opening geom_79	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.70216277; Eh
	13-Feb-2023	/scan_ring_opening geom_49	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1918.72457979; Eh
	13-Feb-2023	/scan_ring_opening geom_75_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3723997; Eh
	13-Feb-2023	/scan_ring_opening geom_59_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3776194; Eh
	13-Feb-2023	/scan_ring_opening geom_57_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3796929; Eh
	13-Feb-2023	/scan_ring_opening geom_36_SP	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	CC-PVTZ AUG-CC-PVTZ GENECP	-1919.3957068; Eh
	17-Jul-2022	/benchmark-solvation Cu(111)-3x3-2CuCO3-5-H2O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-229.27580323; eV
	17-Feb-2023	/M_P_din4_x2_c4_a_v2/Fe_P_din4_x2_c4_a_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-620.48764801; eV
	17-Feb-2023	/M_P_din4_x2_c3_d_v2/Ru_P_din4_x2_c3_d_v2 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-618.53795927; eV

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