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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/BP86/Carbonate Carbonate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46224980; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Linear_Carbonate_Water Linear_Carbonate_Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2103.94059534; 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
	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/Carbonate_Water_NoAl Carbonate_Water_NoAl	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-456.572117669; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/TBDH_HCO3/Freq Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RBP86	-	-703.846157215; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Acid Acid	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-457.049412797; Eh
	1-Dec-2017	/NMR_IR/IR/wB97xD/HCarb/BP86 BP86	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-2027.46121012; Eh
	1-Dec-2017	/NMR_IR/IR/BP86/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-76.4548910187; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/BP86/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RBP86	-	-76.4548959539; Eh

Results 31-40 of 121 (Search time: 0.002 seconds).