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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2025	TS(II-VIIb)-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.62625566; Eh
	30-Aug-2025	TS(III-IV)-NHC	Rodríguez Sugranyes, Arnau	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2431.64356780; Eh
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/oer/H2O/phonopy/disp_002 disp_002	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.23007477; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/oer/H2O/phonopy/disp_001 disp_001	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.23172294; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/oer/H2O/phonopy/disp_005 disp_005	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.23094528; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/oer/H2O/phonopy/disp_006 disp_006	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.23232220; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/oer/H2O/ZPE ZPE	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.14088069; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/scan scan	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-16541.87616068; eV
	20-Jun-2025	/Mn_proj/Rec_MnOBr/v_Mn/oer/H2O H2O	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Jun 12 2024 14:44:05) gamma-only	Single point	DFT	-	-14.23324004; eV
	16-Jul-2024	/M_Fe_N_din4_x2/M_Fe_N_din4_x2_c2_g_v2/Ru_Fe_N_din4_x2_c2_g_v2 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-638.35001478; eV

Results 85521-85530 of 104079 (Search time: 0.051 seconds).