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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D Scan_2D	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2102.82615133; Eh
	24-Feb-2020	/SupportingStructures/Benchmark/wb97xd TS2NW	Pérez-Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-31+G(D,P)	-849.441885929; 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
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Freq_FAIL Freq_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-2102.81706548; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS TS	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2102.83007568; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/FAIL FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2103.31675795; Eh
	1-Dec-2017	/Racemization/Scan2_2/TZDP TZDP	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-456.390764839; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Down/Down_H2O/Frozen2 Frozen2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2179.16128811; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/TZ2P/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2103.31865972; Eh
	1-Dec-2017	/Extra_Calculations/DFTAnalysis_Concerted_TS_CC/wB97xD/Scan_2D/TS/TZ2P TZ2P	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2103.31736536; Eh

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