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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	18-Sep-2019	mech_Pt111_a2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-549.44735839; eV
	18-Sep-2019	mech_Pt111_a1	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-542.89462508; eV
	18-Sep-2019	mech_Pt111_a4	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-549.01437407; eV
	18-Sep-2019	mech_Pt111_a3	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-549.92114410; eV
	18-Sep-2019	mech_Pt111_a5	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-549.58765457; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OMe/Glycidol_Me/Glycidol_2/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-307.745165095; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb2/H_Bond/Frozen/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.90453463; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_2 Glycidol_2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-268.401087096; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/IC_Me/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-1878.27213560; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp TS2N	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-31+G(D,P)	-773.286673374; Eh

Results 21381-21390 of 104508 (Search time: 0.014 seconds).