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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-May-2024	/Ni/BS2/PMe3 A3	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2685.7390557; Eh
	9-May-2024	/Ni/BS2/PMe3 RETS	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-2433.0684052; Eh
	9-May-2024	/Ni/BS2/PMe3 A2	Jover Modrego, Jesús	Gaussian; 16; ES64L-G16RevB.01	Single point Structure	RB3LYP	GEN	-4775.6034981; Eh
	18-Jun-2024	/Transition_states/Co/0001 2112-1111+1001	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Improved Dimer Method	DFT	-	-
	16-Jan-2026	/FG_dataset/amidines/pt/111 pt-4aZo-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-373.78663051; eV
	16-Jan-2026	/FG_dataset/group3S/cu/111 cu-48S1-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-242.42478788; eV
	20-Jun-2025	/Mn_proj/Surfaces/112/phonopy/disp_004 disp_004	Benzidi, Hind	vasp; 6.4.2; 20Jul23 (build Apr 19 2024 10:32:06) complex	Single point	DFT	-	-1043.60950950; eV
	26-Aug-2024	geom53_nox2_w7_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-1182.0200916; Eh
	26-Aug-2024	geom0_w11_LLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G(D)	-840.7925724; Eh
	6-Sep-2024	/M06L/Ta H6O3	Buils, Jordi	ADF; 2019	Single point	M06-L == Not Default ==	TZP	-

Results 75571-75580 of 104126 (Search time: 0.053 seconds).