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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/IR/wB97xD/HCarb2/H_Bond H_Bond	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.90452692; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb2/No_H No_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.90741120; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-307.741242528; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OMe/Glycidol_Me/Glycidol_2/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-307.740024252; Eh
	11-May-2018	/positionsp1p2p3 NB10_K_opt_freq_pos1_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2705.65132226; Eh
	11-May-2018	/positionsp1p2p3 NB10_Li_opt_freq_pos3_ra	Segado, Mireia	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RPBE1PBE	-	-2684.84691913; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OH/IC/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-1838.96971061; Eh
	1-Dec-2017	/NMR_IR/NMR/BP86/OH/Glycidol/Glycidol_2/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-268.430277461; Eh
	29-Feb-2016	Scan2b1-cis	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G*	-1998.40723628; Eh
	8-Jun-2020	/MC1_to_BC TS1	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1335.49082139; eV

Results 21031-21040 of 104510 (Search time: 0.013 seconds).