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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 8	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.82725805; Eh
	28-Nov-2017	ol-CuRe-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-272.45847793; eV
	28-Nov-2017	ol-IrCd-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-345.02085518; eV
	28-Nov-2017	ol-IrAu-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-347.99543841; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/IC_Me/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1878.31864583; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/TMS/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-449.295104512; Eh
	28-Nov-2017	ol-CuPd-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-195.64753110; eV
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OH/Glycidol/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-268.318778191; Eh
	18-Sep-2019	screen_Pt-din3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-1994.54702500; eV
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OMe/IC_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1877.62037738; Eh

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