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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	31-May-2022	/Catalytic_cycle/MgZn Int3_MgZn_sp	Welington de Lima, Lucas	Orca; 4.2.1; RELEASE	Single point	DFT	def2-TZVP	-4231.50082229; Eh
	23-Oct-2023	4f_core,_2_te,_label_36	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only	Geometry optimization	DFT	-	-699.71705459; eV
	23-Oct-2023	4f_core,_2_te,_label_16	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only	Geometry optimization	DFT	-	-699.89476195; eV
	23-Oct-2023	4f_core,_1_te,_label_4	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-700.42832396; eV
	23-Oct-2023	4f_core,_1_te,_label_2	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 03 2015 11:45:30) gamma-only	Geometry optimization	DFT	-	-700.41210724; eV
	23-Oct-2023	h2o_pt8,_top_site,_3_te	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only	Geometry optimization	DFT	-	-714.42323456; eV
	23-Oct-2023	h_pt8,_scnd_layer_site,_0_te	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jul 19 2019 12:04:57) gamma-only	Geometry optimization	DFT	-	-705.09097758; eV
	23-Oct-2023	co_pt8,_top_site,_2_te	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Jan 29 2021 16:10:49) gamma-only	Geometry optimization	DFT	-	-716.97992365; eV
	23-Oct-2023	co_pt8,_scnd_layer_site,_2_te	Bruix, Albert	vasp; 5.4.1; 24Jun15 (build Sep 21 2021 10:26:14) gamma-only	Geometry optimization	DFT	-	-717.26084676; eV
	24-Oct-2023	9oxy_up,_dir_Ag140_70xy_edge	Bruix, Albert	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:31:20) gamma-only	Geometry optimization	DFT	-	-385.68228784; eV

Results 1291-1300 of 4340 (Search time: 0.002 seconds).