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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Scan_CC/Guess_FAIL Guess_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RwB97XD	-	-2026.31474753; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate2_FAIL Carbonate2_FAIL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.89415987; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Alkoxide_OL Alkoxide_OL	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.30721479; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/HCarb_HBond_Ligand HCarb_HBond_Ligand	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.45475379; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/TS_Insertion/Guess/Opt Opt	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RwB97XD	-	-2026.42495057; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Chelate Chelate	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-1838.30577725; Eh
	1-Dec-2017	/Mechanisms/Side_Intermediates/Ens_IC_Ep_CO2 Ens_IC_Ep_CO2	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.91034183; Eh
	1-Dec-2017	/Mechanisms/Reactants/Water Water	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-76.4308087528; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Chelate_EpOH/1Al_Oh/Ensemble/Prev_Frozen Prev_Frozen	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.87515823; Eh
	1-Dec-2017	/Mechanisms/Alternative_Mechanisms/Open_Ligand/Carbonate/Scan_FC_FAIL/Zoom Zoom	González Fabra, Joan	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RwB97XD	-	-2026.40185720; Eh

Results 10471-10480 of 104079 (Search time: 0.008 seconds).