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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amides/zn/0001 zn-49X3-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-139.71052696; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/chgs/co_ads/11 11	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Geometry optimization	DFT	-	-1598.59235581; eV
	16-Jan-2026	/slab_pt13/Pt13_with_reduction/mount/mn95/ceria_cluster/calcs/initial_adsorptions/100/pt13/flat/4x4_slab/ads_1/new_fix_model/ori/sampling/1ce3/sec/ce3_16/chgs/co_ads/5 5	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:25:58) gamma-only	Geometry optimization	DFT	-	-1598.51529677; eV
	2-Jul-2025	/Defects_222/vI1/V_I1_1 V_I1_1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-4214.53099035; eV
	2-Jul-2025	/Defects_222/vI1/V_I1+1 V_I1+1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-4212.40443883; eV
	2-Jul-2025	/Defects_222/surf surf	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-4218.86063398; eV
	2-Jul-2025	/Defects_222/vI1 vI1	Benzidi, Hind	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CO lsolv_off	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Aug 22 2024 14:11:11) complex	Single point	DFT	-	-451.97481122; eV
	14-May-2025	/Ni_F_Ni_1/111_001/2_layer/adsorption/CH3CO freq	Seemakurthi, Ranga Rohit	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Apr 26 2024 11:19:37) complex	Frequencies	DFT	-	-451.86487530; eV
	17-Jul-2025	/RuO2_model/oer-1/O/freq/con_opt/freq_topO freq_topO	Li, Lulu	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-891.04751048; eV

Results 91871-91880 of 106051 (Search time: 0.053 seconds).