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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/OMe/IC_Me/IC_Me_2/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1878.31649572; Eh
	29-Feb-2016	TS2b1-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.52146423; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 5	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.83332948; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-635.892122341; Eh
	29-Feb-2016	Int2b1-cis-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.52593523; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 4	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.00347728; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 3	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.00741884; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OH/IC/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.32362669; Eh
	28-Nov-2017	ol-IrAg-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-341.34794090; eV
	28-Nov-2017	ol-CuRu-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-260.72864299; eV

Results 21001-21010 of 104510 (Search time: 0.013 seconds).