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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	9-Nov-2018	/water//water complexes aq-h2owco5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-710.3567047; Eh
	9-Nov-2018	/water//water complexes aq-h2ticl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1440.0923708; Eh
	9-Nov-2018	/vacuum/complexes nh2fecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	UB3LYP	6-31+g; sdd*	-1100.38275816; Eh
	6-Aug-2020	/freq/interactions/Cu Br_1	Pablo-García, Sergio	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Frequencies	DFT	-	-149.91133587; eV
	13-Apr-2023	/CO2-activation-3H2O Pd(111)-(3x3)-CO2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-252.04506128; eV
	27-Jun-2023	SP_Z-C2	García-Padilla, Eduardo	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-311+G(D,P) SDD GENECP	-1556.6613821; Eh
	9-Nov-2018	/water//water complexes aq-h2oZrCl5	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-2425.0392483; Eh
	9-Nov-2018	/water//water complexes aq-h2znch3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-268.0910785; Eh
	23-Aug-2018	/slabs/segregation/ni5p4 layer7_Ni_93_P_192	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1283.46306622; eV
	23-Aug-2018	/slabs/islanding/ni5p4 2_12_136	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-841.77750486; eV

Results 21791-21800 of 103542 (Search time: 0.015 seconds).