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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Jan-2023	Mo2O2S2-L2_trans_complex	Buils, Jordi	AMS; 2021.101; r94406	Geometry optimization	BP86	-	-370.288902; eV
	29-Jan-2024	Mo_Int3	Garay Ruiz, Diego	ADF; 2016	Single point	PBE	TZ2P	-
	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	-	-322.63657836; 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	-	-377.05155973; eV
	3-Feb-2023	/Strained_Cu sCu111_+5_0	Ibáñez-Alé, Enric	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-280.39438560; eV
	1-Jul-2023	pristine-3xN6-pristine-4xN6-5.54_07	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1958.26844762; eV
	1-Jul-2023	pristine-3xN6-pristine-4xN6-4.65_04	Ruiz, Andrea	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1958.31554561; eV
	30-Oct-2023	/Opt III_c12	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41466997; Eh
	30-Oct-2023	/Opt III_c15	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41433947; Eh
	30-Oct-2023	/Opt III_c13	Sharma, Akhilesh Kumar	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31G(D) LANL2DZ GENECP	-1123.41570779; Eh

Results 42791-42800 of 103542 (Search time: 0.028 seconds).