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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	12-Mar-2021	/electric-field Cu(100)-c5sqrt2xsqrt2-3CO-BT-el-0_20	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-234.49121705; eV
	12-Mar-2021	/hubbard-correction Cu(100)-2x2-4l-CO-B-U-1_50-O	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-71.38727960; eV
	12-Mar-2021	/electric-field Cu(100)-6x2-10CO-4T6B-el-0_40	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-324.43270155; eV
	12-Mar-2021	/electric-field Cu(100)-4x2-6CO-4T2B-el-0_60	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-206.61102714; eV
	12-Mar-2021	/electric-field Cu(100)-4x2-6CO-4T2B-el-0_40	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-206.25818575; eV
	26-Aug-2024	geom3_nox_w12_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1240.7363098; Eh
	15-Mar-2021	/water_oxidation_intermediates/011/pristine start	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Frequencies	DFT	-	-1103.45841518; eV
	15-Mar-2021	/PBE0_benchmark 2b	Nikačević, Pavle	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-1318.47155697; eV
	12-Mar-2021	/hubbard-correction Cu(100)-2x2-4l-CO-T-U-1_25-C	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-71.56653209; eV
	12-Mar-2021	/electric-field Cu(100)-8x2-14CO-6T8B-el-0_60	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-443.09220670; eV

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