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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/OH/Glycidol/Glycidol_2 Glycidol_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-268.401012132; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_4 6	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.91515836; Eh
	1-Dec-2017	/NMR_IR/NMR/wB97xD/OH/Glycidol/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-268.318778191; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.95668635; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/Glycidol/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-268.435383606; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp Imine	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-483.026040794; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp TS2	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-559.415969832; Eh
	8-May-2017	Ru-9-08	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Frequencies	-	-	-340.30050688; eV
	29-Feb-2016	Int3a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.32546535; Eh
	29-Feb-2016	Scan3a-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-31G*	-3792.33114323; Eh

Results 4421-4430 of 104124 (Search time: 0.005 seconds).