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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2023	Mo2O2S2-L3_cis_1H_NMR_conf1	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization NMR	BP86	-	-393.070686; eV
	24-Jan-2023	Mo2O2S2-L1_cis_complex	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-400.890676; eV
	24-Jan-2023	Mo2O2S2-L2_cis_complex	Buils, Jordi	AMS; 2021.101; r94406	Frequencies	BP86	-	-370.313909; eV
	3-Feb-2023	/Strained_Cu sCu100_+2_5_HCO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-419.82266206; eV
	3-Feb-2023	/Strained_Cu sCu111_+2_5_HCO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-320.63360399; eV
	3-Feb-2023	/Strained_Cu sCu100_-2_5_HCO3	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-423.62149003; eV
	1-Jul-2023	pristine-3xN6-pristine-4xN6-4.31_03	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1958.04264037; eV
	1-Jul-2023	pristine-3xN6-pristine-4xN6-4.97_06	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1958.33679235; eV
	29-Jan-2024	Mo_Int4	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	30-Oct-2023	/Opt III_c7	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41599253; Eh

Results 41501-41510 of 103529 (Search time: 0.034 seconds).