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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Racemization/From6RingTo5/Al_Cat/CO2_Insertion/TS_H/TS_FC_H TS_FC_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.91103706; Eh
	1-Dec-2017	/Mechanisms/OH_Insertion/Monometallic/Scans/Scan_FC_H_2Al Scan_FC_H_2Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3596.95712529; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS_H TS_H	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.37774690; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Bimetallic/Scan_RO/Guess1_FAIL Guess1_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-3675.85567268; Eh
	1-Dec-2017	/Mechanisms/OEp_Insertion/Bimetallic/TS_Insertion TS_Insertion	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-3865.25806550; Eh
	1-Dec-2017	/Extra_Calculations/Alcohol_AcidityAnalysis/Hydroxide Hydroxide	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-75.8498961213; Eh
	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
	1-Dec-2017	/NMR_IR/NMR/B3LYP/OH/IC/NMR NMR	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	-	-1839.01248042; Eh
	1-Dec-2017	/NMR_IR/NMR/B3LYP/TMS/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	-	-449.295104512; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/Guess_Freq Guess_Freq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-2102.82164384; Eh

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