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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	8-Oct-2019	/Decarboxylation/M06_2X/Scan Scan	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	6-311G(D,P)	-456.772492515; Eh
	8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Al_Cat/CO2_Insertion/TS_CC/TS_Eq TS_Eq	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	6-311G(D,P)	-2215.44043036; Eh
	8-Oct-2019	/Racemization/TMA_Cat/B97_D3/TS_From_HO_Frozen TS_From_HO_Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D3	6-311G(D,P)	-631.200246109; Eh
	8-Oct-2019	/Racemization/TMA_Cat/Ensemble/M06-2X Ensemble-Oriented	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-631.356220133; Eh
	8-Oct-2019	/Racemization/Al_Cat/From6RingTo5/Product_6 Product_6	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	6-311G(D,P)	-456.926107755; Eh
	8-Oct-2019	/Racemization/TMA_Cat/M06_2X/TS1/After After	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-631.356418435; Eh
	8-Oct-2019	/Racemization/TMA_Cat/M06_2X/TS1/Before Before	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-631.316442661; Eh
	8-Oct-2019	/Racemization/TMA_Cat/PM6/Ensemble_Oriented Ensemble_Oriented	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPM6	VSTO-6G ZDO	-0.305796171352; Eh
	8-Oct-2019	/Racemization/TMA_Cat/Ensemble/M06-2X Ensemble	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-631.352655174; Eh
	8-Oct-2019	/Decarboxylation/M06_2X/GC GC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RM062X	6-311G(D,P)	-456.902150062; Eh

Results 34961-34970 of 103542 (Search time: 0.02 seconds).