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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Isobutene/Pd/111/1H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-308.33558144; eV
	23-Jul-2018	/Isobutene/Pt/111/9H C4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-377.35415879; eV
	9-Nov-2018	/vacuum/complexes henbnh24	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-283.619443253; Eh
	9-Nov-2018	/water/ligands aq-nhcb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-226.1957144; Eh
	9-Nov-2018	/water/ligands aq-nh3b3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-56.5626101; Eh
	9-Nov-2018	/water/ligands aq-ncsb3lyp	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g*	-491.2041853; Eh
	23-Jul-2018	/Isobutene/Pd/111/9H C4H9NT+HtoC4H10NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.91186458; eV
	23-Jul-2018	/Isobutene/Pd/111/9H C4H8toC4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-338.69856723; eV
	23-Jul-2018	/1butyne/Pd/100/8H C4H7TtoC4H8T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Frequencies	DFT	-	-296.75276891; eV
	23-Jul-2018	/Isobutene/Pd/111/9H C4H9NT	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-339.33395758; eV

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