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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp_PCM Hemiaminal	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-559.458656958; Eh
	8-May-2017	Pt-1-08	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-329.76672570; eV
	11-May-2018	/metastable1h2o_with_cesium NB10_Cs_C2_CDOWN_freq	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RPBE1PBE	-	-2874.33229960; Eh
	29-Feb-2016	TS2b2-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-1998.52433340; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water/Frozen Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2103.91836151; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/TBDH_HCO3/Opt_Freq Opt_Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-704.104642814; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/Gas Gas	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.86658287; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/Product/B3LYP B3LYP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-457.075760660; Eh
	11-May-2018	/positionsp1p2p3 NB10_Rb_opt_freq_pos3_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2701.42999437; Eh
	11-May-2018	/metastable1h2o_without_alkali NB10_opt_DH	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2753.72069476; Eh

Results 4651-4660 of 104124 (Search time: 0.005 seconds).