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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/7x4 B_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-701.17371422; eV
	17-Oct-2017	/Adsorption/ru/3x3/h2o h2o	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-331.86812704; eV
	17-Oct-2017	/Adsorption/niru/7x4 G6_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-596.03883428; eV
	26-Oct-2017	/THF 6-Br-PMe3	Funes-Ardoiz, Ignacio	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UB3LYP	6-311+G**	-1566.19226774; Eh
	17-Oct-2017	/Adsorption/niru/7x4 G1_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-590.36493821; eV
	29-Feb-2016	Scan3a-cis-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3792.32779174; Eh
	17-Oct-2017	/Adsorption/niru/7x4 G5_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-602.92073026; eV
	17-Oct-2017	/Adsorption/niru/7x4 G2_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-588.17900661; eV
	17-Oct-2017	/Adsorption/niru/7x4 A_2	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-701.30375201; eV
	17-Oct-2017	/Adsorption/niru/7x4 G10_3	Li, Qiang	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Single point	-	-	-589.39359762; eV

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