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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2019	b3lyp-Ru-9-OOH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.07501721; Eh
	3-May-2019	Ru-7-O5	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1784.11949491; Eh
	3-May-2019	TPSSH-Mn-12-doublewater-freqB	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1996.03870782; Eh
	3-May-2019	TPSSH-Mn-12-doublewaterminuselectron	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1995.79047968; Eh
	3-May-2019	b3lyp-Mn-12-doublewater-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1996.00402273; Eh
	3-May-2019	b3lyp-Ru-9-OOH	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.07501721; Eh
	3-May-2019	bp86-Ru-9-OOH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UBP86	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.15398480; Eh
	3-May-2019	bp86-Ru-9-OOHREDOXED	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RBP86	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.31048657; Eh
	3-May-2019	b3lyp-Mn-12-doublewater	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1996.00402273; Eh
	3-May-2019	tpssh-Co-16-H2O-II	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1765.75801030; Eh

Results 91-100 of 254 (Search time: 0.002 seconds).