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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	14-Feb-2023	/P_din4_x2_c0 dos	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-598.63461901; eV
	13-Apr-2021	4O-doped-Ni(100)-3x3-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-429.13475491; eV
	13-Apr-2021	1O-doped-Ni(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-404.62275631; eV
	13-Apr-2021	Cu(100)-3x3-CH-CO	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-279.41760504; eV
	13-Apr-2021	Cu(100)-3x3-CH-COOH	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-290.22040575; eV
	10-Nov-2022	/M_N_din6_as_c2_13/Ir_N_din6_as_c2_13 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-626.87434349; eV
	15-Feb-2023	C_A_(SP)	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	CC-PVTZ GENECP	-3128.2727174; Eh
	15-Feb-2023	A	Sharma, Akhilesh Kumar	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-31G SDD GENECP*	-2066.96123900; Eh
	15-Nov-2023	SP_P1	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1100.7683735; Eh
	16-Feb-2023	/M_S_din6_s_c5/Zn_S_din6_s_c5 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-594.52660999; eV

Results 29091-29100 of 104510 (Search time: 0.017 seconds).