ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
...
174
175
176
177
178
179
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	3-May-2019	Fe-14-VACB	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1041.68796768; Eh
	3-May-2019	Fe-14-OOH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1192.66641889; Eh
	3-May-2019	Mn-11-OH-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1302.81634822; Eh
	3-May-2019	Mn-11-OOH-c	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1377.94981506; Eh
	3-May-2019	Fe-14-VAC-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1041.68796768; Eh
	3-May-2019	Ru-7-OOH	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1860.12434963; Eh
	3-May-2019	Ru-7-O4	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1784.34020063; Eh
	3-May-2019	Mn-10-VAC	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1266.72620934; Eh
	3-May-2019	Mn-10-O-dispbff	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization TS	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1341.67243943; Eh
	3-May-2019	Fe-14-O5	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	UTPSSh	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1116.64064720; Eh

Results 1761-1770 of 1788 (Search time: 0.003 seconds).