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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	29-Feb-2016	TS2b1-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.52730344; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Carbonate_Water Carbonate_Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2103.93757379; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb HCarb	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.90049291; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM TS2W	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-635.878115101; Eh
	8-May-2017	Ru-32302	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Mar 2 2016 16:13:58) complex	Geometry optimization	-	-	-372.80525106; eV
	8-May-2017	Ru-9-21	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Apr 2 2013 14:53:31) complex	Frequencies	-	-	-336.07934363; eV
	11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C1_BCLOSE_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.32138345; Eh
	11-May-2018	/metastable1h2o_without_alkali NB10_opt_CH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2753.71908515; Eh
	29-Feb-2016	Int2b1-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-1998.47467691; Eh
	29-Feb-2016	TS2b1-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RB97D3	6-311G**	-1998.47235214; Eh

Results 4681-4690 of 104124 (Search time: 0.006 seconds).