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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-May-2021	/reaction_profiles/PPh3 NidppfPPh32	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-6838.2918755; Eh
	30-Sep-2021	/Water/adducts_water/add_ch3oTs ch3oTs-nch33_6311+Gd	Morán, Lucía	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	6-311+G(D)	-1109.39483718; Eh
	9-Aug-2020	DFT-UFF-polymer+surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B97D; UFF	6-31+G DUMMY MIXED*	-3316.32683022; Eh
	9-Aug-2020	DFT-Small-system-catalyst	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-1708.16459222; Eh
	9-Aug-2020	DFT-Small-system-surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Geometry optimization Minimum	RB97D	6-31+G GENECP*	-615.308266495; Eh
	9-Aug-2020	DFT-UFF-surface	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	ONIOM; B97D; UFF	6-31+G DUMMY MIXED*	-1608.68970079; Eh
	30-May-2021	/reaction_profiles/FcPPh2 NiBrdppfFcPPh2+rad_oss	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	UM06	6-311+G(D,P) GENECP	-10104.8883258; Eh
	30-May-2021	/reaction_profiles/PC6H4CF33 NidppfPC6H4CF33BrR	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-9697.5981253; Eh
	30-May-2021	/reaction_profiles/FcPPh2 FcPPh2	Nelson, David	Gaussian; 16; AM64L-G16RevA.03	Single point Structure	RM06	6-311+G(D,P) GENECP	-2454.3240349; Eh
	9-Aug-2020	double-s2-opt-full-freq	Fondevila, Adiran J. De Aguirre	Gaussian; 16; AM64L-G16RevA.03	Single point Minimum	ONIOM; B97D; --mm	6-31+G DUMMY MIXED*	-1363.40404326; Eh

Results 3841-3850 of 12842 (Search time: 0.006 seconds).