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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-cofecl2sextup	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1157.5453533; Eh
	9-Nov-2018	/water//water complexes aq-fmosh3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-1364.5732754; Eh
	9-Nov-2018	/water//water complexes aq-ffecl3-	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-31+g; sdd*	-1604.9205829; Eh
	9-Nov-2018	/vacuum/complexes nh2cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+g; sdd*	-368.768007797; Eh
	9-Nov-2018	/water//water complexes aq-falcl3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-1723.3493235; Eh
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_5_6_1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.18718138; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_5_6_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.21059328; eV
	23-Aug-2018	/ni3p2_ni2p/ts_methyl_but_ol ts_4_5_2	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-729.12574487; eV
	28-May-2022	/AuPd-CuPd-NiAl CuPd(100)-p(3x3)-Cu-CO-CH2	Dattila, Federico	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-333.36137669; eV
	9-Nov-2018	/water//water complexes aq-fenilptf5singlete	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-850.6703119; Eh

Results 14091-14100 of 104583 (Search time: 0.011 seconds).