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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	26-Aug-2024	geom77_nox2_w10_nodisp_HLT	García-Padilla, Eduardo	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P)	-1411.7933185; Eh
	24-Jan-2023	Mo2O2S2-L3_trans_1H_NMR_conf3	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization NMR	BP86	-	-393.908767; eV
	24-Jan-2023	Mo2O2S2-L3_cis_1H_NMR_conf2	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization NMR	BP86	-	-393.363561; eV
	30-Oct-2023	/Opt II_c10	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.42019084; Eh
	30-Oct-2023	/Opt II_c9	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.42143690; Eh
	30-Oct-2023	/Opt II_c11	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	GENECP	-1123.42070741; Eh
	3-Feb-2023	/Strained_Cu sCu100_+5_0_CO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-409.77749139; eV
	1-Feb-2023	/Cu-Pb_surfaces Cu100	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-390.07549525; eV
	3-Feb-2023	/Strained_Cu sCu100_-5_0	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-381.54930797; eV
	6-Sep-2024	/BP86/Nb H4O2	Buils, Jordi	ADF; 2019	Single point	BP86	TZP	-

Results 40851-40860 of 103928 (Search time: 0.019 seconds).