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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Dec-2023	36-TS12_1Ph_proAz-C2-ROT-TS-bk	Sciortino, Giuseppe	Gaussian; 16; ES64L-G16RevB.01	Geometry optimization Minimum	UB3LYP	LANL2DZ 6-31G(D,P) GEN	-2271.86089048; Eh
	14-Jun-2024	/Au25_clusters/Au25-charged Au24Ags_SH-c_charged	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 02 2020 11:25:42) gamma-only	Geometry optimization	DFT	-	-
	6-Dec-2023	/opt Isomer_VII	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.40369714; Eh
	6-Dec-2023	/opt Isomer_VI	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.37795597; Eh
	6-Dec-2023	/opt TS1d_Iso	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.33865845; Eh
	6-Dec-2023	/opt TS1_Iso	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.34262315; Eh
	17-Feb-2023	/M_P_din6_as_c2_12/Fe_P_din6_as_c2_12 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-612.71962160; eV
	17-Feb-2023	/M_P_din6_as_c2_12/Ni_P_din6_as_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-610.80466894; eV
	17-Feb-2023	/M_P_din6_as_c1_3/Os_P_din6_as_c1_3 rel_111	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.34174140; eV
	17-Feb-2023	/M_P_din6_as_c2_12/Pt_P_din6_as_c2_12 rel_331	Minotaki, Maria	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-611.78610066; eV

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