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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	23-Jul-2018	/Isobutene/Pd/100/8H C4H9T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-306.06055976; eV
	23-Jul-2018	/Isobutene/Pd/100/1H C4H10T	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-282.65922744; eV
	23-Jul-2018	/Isobutene/Pd/100/1H C4H8	Navarro-Ruiz, Javier; Cornu, Damien	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Mar 19 2018 16:46:10) complex	Geometry optimization	DFT	-	-279.11346129; eV
	28-Nov-2017	ol-IrPd-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-368.01741098; eV
	28-Nov-2017	ol-IrNi-2215	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-399.13521587; eV
	28-Nov-2017	ol-IrFe-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-407.67987439; eV
	28-Nov-2017	ol-IrPt-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-389.16336318; eV
	28-Nov-2017	ol-IrCu-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-355.09013833; eV
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/Rot_3 7	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1838.19733136; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/b3lyp_631dp Water	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G(D,P)	-76.4424827505; Eh

Results 20981-20990 of 104510 (Search time: 0.013 seconds).