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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/amidines/os/0001 os-4aZi-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-609.71781853; eV
	16-Jan-2026	/BM_dataset/polyurethanes/cu mol17	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-672.14948856; eV
	16-Jan-2026	/BM_dataset/polyurethanes/cu mol16	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-633.01992893; eV
	16-Jan-2026	/FG_dataset/amides/gas 13X1	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-35.32056159; eV
	19-Mar-2026	/VMo V00Mo02O07-0H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-2.98114577; Eh
	19-Mar-2026	/W W10O32-1H-iso-0	Buils, Jordi	ADF; 2019	Geometry optimization	PBE	TZP	-13.82667080; Eh
	27-Mar-2024	/isotope-exchange frq-OD-Cu-254-OCHCH2-C12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1910.60939595; eV
	27-Mar-2024	/isotope-exchange frq-OD-Cu-261-OCHCH2-C12	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-1910.74910392; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Au_Fe_N_din6_s_c3_013 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.95297793; eV
	16-Jul-2024	/M_Fe_N_din6_s_c3_013/Au_Fe_N_din6_s_c3_013 sc	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-610.95339112; eV

Results 53931-53940 of 104126 (Search time: 0.032 seconds).