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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Jan-2018	CH₂O	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1111.77110649; eV
	8-Nov-2018	/water/complexes aq-ph3conh35	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-771.487568; Eh
	8-Nov-2018	/water/complexes aq-ph3cro3	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-655.8832506; Eh
	2-Aug-2018	MDsnap_trimer1_320	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.39388500; eV
	23-Aug-2018	/ni111/ts_calculation ch2ch3	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-224.77591583; eV
	2-Aug-2018	MDsnap_trimer1_60	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2204.62537967; eV
	23-Aug-2018	/ni3p1_ni2p/c2h2 1	Li, Qiang	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-660.45789596; eV
	30-Jan-2018	CHO₂+OH+H₂	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1126.74463637; eV
	30-Jan-2018	CH₃OH+2OH	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1134.67450507; eV
	30-Jan-2018	COOH+OH	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Apr 25 2014 16:28:52) complex	Geometry optimization	-	-	-1119.36774456; eV

Results 11011-11020 of 104592 (Search time: 0.009 seconds).