ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
21
22
23
24
25
26
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	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	b3lyp-Ru-9-OOHREDOXED-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.22985936; Eh
	3-May-2019	tpssh-Ru-9-OOH	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.19933430; Eh
	3-May-2019	tpssh-Ru-2-H2O-III-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1877.66699071; Eh
	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	b3lyp-Ru-9-OOHREDOXED	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-2059.22985936; Eh
	3-May-2019	bp86-Ru-2-H2O-II	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RBP86	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1877.87350192; Eh
	3-May-2019	bp86-Ru-2-H2O-III	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UBP86	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1877.69144733; 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

Results 231-240 of 254 (Search time: 0.001 seconds).