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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-cnconh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-521.3654241; Eh
	9-Nov-2018	/water//water complexes aq-cnoso3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-408.9327254; Eh
	9-Nov-2018	/water//water complexes aq-coalcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1736.5740915; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_c2h2 c2h5+h_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-673.61495868; eV
	8-May-2019	/CuN4 CuN4-CO2	Prslja, Paulina	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-668.85561703; eV
	23-Aug-2018	/ni3p2_ni2p/c2h4 3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-665.62450982; eV
	23-Aug-2018	/ni3p2_ni2p/c2h6 5	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-673.82230806; eV
	23-Aug-2018	/ni3p2_ni2p/c2h6 2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-673.87942971; eV
	30-Sep-2021	/Water/TS_water ch3och3-seh-ts_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization TS	RB3LYP	6-311+G(D)	-2557.31461686; Eh
	9-Nov-2018	/water//water complexes aq-clcunh33	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-827.2246584; Eh

Results 14181-14190 of 104583 (Search time: 0.01 seconds).