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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/HCarb_Water HCarb_Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2103.34214861; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46224980; Eh
	28-Nov-2017	ol-CdRe-0000	García Muelas, Rodrigo	vasp; 5.3.5; 31Mar14 (build Jun 1 2014 07:54:15) complex	Geometry optimization	-	-	-143.39095855; eV
	28-Nov-2017	ol-CdFe-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-120.24078750; eV
	28-Nov-2017	ol-CdOs-0000	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-141.62884473; eV
	1-Dec-2017	/NMR_IR/IR/BP86/Carbonate_Water/HCarb_Water HCarb_Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2103.92129351; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/TBD_CO2/Opt_Freq Opt_Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-627.624870027; Eh
	18-Sep-2019	screen_Au-oh2	Fako, Edvin	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-2024.15343682; eV
	28-Nov-2017	ol-CdPd-0011	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-93.12085984; eV
	28-Nov-2017	ol-CdIr-0111	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 17 2013 15:17:09) complex	Geometry optimization	-	-	-126.26909731; eV

Results 21451-21460 of 104508 (Search time: 0.013 seconds).