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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/IC/IC_3/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-1839.01065991; Eh
	11-Apr-2021	/Diels_Alder ts-dma9-ma-mixm	Sanchez Pladevall, Bruna	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	6-311++G(D,P)	-997.746989298; Eh
	29-Feb-2016	Int2a3-trans-solv	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB97D3	6-311G**	-3793.38878280; Eh
	8-Jun-2020	/MC1_to_BC MC1_diss	Rellán, Marcos	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1335.51666807; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 9	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01031679; Eh
	9-Nov-2018	/vacuum/complexes omefeco4axial	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+g; sdd*	-692.513303276; Eh
	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/wB97xD/OH/Glycidol/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-268.318778191; 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	Int2a3-trans	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D3	6-311G**	-3793.33144313; Eh

Results 20641-20650 of 104510 (Search time: 0.012 seconds).