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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/BP86/OH/Glycidol/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-268.406692065; Eh
	4-Apr-2023	/CoFeIII LS_Co(III)-OH	Hegner, Franziska Simone	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	UTPSSh	DEF2TZVP DEF2SVP GEN	-3652.70352644; Eh
	8-May-2017	Pt-6-19	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-301.73939308; eV
	11-May-2018	/mechanism_cesium NB10_Cs_C1_EHFHEHCHCH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-3179.73984370; Eh
	29-Feb-2016	TS2b2-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1998.45211556; Eh
	29-Feb-2016	TS2b1-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G**	-1998.46591277; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/Glycidol_Me/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-307.741242528; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OH/IC/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-1838.96971061; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/IC_Me/IC_Me_3/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-1878.31821974; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-849.758235413; Eh

Results 4541-4550 of 104124 (Search time: 0.006 seconds).