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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	17-Oct-2017	/Adsorption/niru/4x4/phenol 6	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.28893595; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.01305434; eV
	8-Nov-2018	/water/complexes aq-sime3tame4piram	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-625.9354926; Eh
	2-Aug-2018	MDsnap_trimer2_4200	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2223.93707356; eV
	17-Oct-2017	/Adsorption/niru/7x4 E_1	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-694.70565968; eV
	29-Feb-2016	Fr-TS3a-trans-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.32024010; Eh
	29-Feb-2016	Int3a-trans-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.32315449; Eh
	17-Oct-2017	/Adsorption/niru/4x4/phenol_dissociated 7	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.45531813; eV
	17-Oct-2017	/Adsorption/niru/4x4/phenol 2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-422.00580293; eV
	2-Aug-2018	MDsnap_trimer2_4360	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Single point	DFT	-	-2220.84659501; eV

Results 18891-18900 of 104512 (Search time: 0.012 seconds).