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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	16-Jan-2026	/FG_dataset/amidines/ni/111 ni-4aZ1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-342.18264516; eV
	9-Dec-2021	ch3nh3-cl-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-556.716425993; Eh
	9-Dec-2021	ch3cooh-ooh-ts_6311+Gd_aq	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-380.249547756; Eh
	16-Jan-2026	/FG_dataset/group2/os/0001 os-4803-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-585.20541130; eV
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_SHSH_diff_diff_BB3 Mo2O2Se6_0e_2H_SHSH_diff_diff_BB3	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_St_S_diff_BC1 Mo2O2Se6_0e_2H_St_S_diff_BC1	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	28-Feb-2022	/Mo2O2Se6/Mo2O2Se6_0e/2H/Mo2O2Se6_0e_2H_St_S_BC2 Mo2O2Se6_0e_2H_St_S_BC2	Masaityté, Liudvika	ADF; 2017	Geometry optimization	PBE	TZ2P	-
	1-Mar-2022	111-3x3-Pt-3O	Geiger, Julian	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:55:02) gamma-only	Geometry optimization	DFT	-	-654.09314077; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_181 disp_181	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.61132306; eV
	9-Dec-2021	ch3cooch3-cn-ts_6311+Gd_ch2cl2	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-361.423118788; Eh

Results 59831-59840 of 104128 (Search time: 0.037 seconds).