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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Mechanisms/Side_Intermediates/TS_Isom_Alk TS_Isom_Alk	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-1838.28485771; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/HCarb_HBond_Ligand/Scan_CC/Zoom/Scan_2Coord/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.41882924; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/OH_Insertion_2Al/Scan_GlyCoord Scan_GlyCoord	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-3864.33971952; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/TS_Freq/OPT OPT	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.83611635; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_Insertion/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.42629491; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion/Guess Guess	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-2026.42498830; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC TS_CC	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.82696909; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_CC_Tests/TS/TZDP/After After	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	-	-	-2026.93942576; Eh
	1-Dec-2017	/Mechanisms/Reactants/Glycidol/Density Density	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-268.320420768; Eh
	1-Dec-2017	/Mechanisms/Reactants/Al Al	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1569.97320317; Eh

Results 10451-10460 of 104079 (Search time: 0.009 seconds).