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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-May-2018	/mechanism_without_alkali NB10_opt_EHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2830.09060341; Eh
	8-May-2017	Ru-32308	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-372.31278676; eV
	29-Feb-2016	TS2b2-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1998.46425279; Eh
	29-Feb-2016	Scan2b2-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	-	6-311G*	-1998.40728345; Eh
	11-May-2018	/metastable1h2o_without_alkali NB10_opt_BH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2753.70537047; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/CarbH_Eq CarbH_Eq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.44955854; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-483.013286187; Eh
	8-May-2017	Ru-2-25	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-359.00264574; eV
	29-Feb-2016	Int2b1-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.53257440; Eh
	12-Feb-2019	sa-NiFe-0111	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-265.21460583; eV

Results 20731-20740 of 104510 (Search time: 0.013 seconds).