ioChem-BD Browse - Barcelona Supercomputing Center: Search

Search

previous
1
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	25-Feb-2021	//ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2 b3lyp-H2	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) GEN	-1.17586644520; Eh
	25-Feb-2021	//ht_paper_misc h2_h2o_b3lyp//ht_paper_misc/h2_h2o_b3lyp H2O b3lyp-H2O	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Geometry optimization Minimum	RB3LYP	6-31G(D,P) 6-31+G(D) GEN	-76.4471598947; Eh
	3-May-2019	b3lyp-Ru-2-H2O-II-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1877.76970068; 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	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	b3lyp-Co-16-OH-III	Craig, Michael	Gaussian; 09; AM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1765.05975509; Eh
	3-May-2019	b3lyp-Co-16-OH-III-freq	Craig, Michael	Gaussian; 09; ES64L-G09RevE.01	Single point Structure	RB3LYP	lanl2dz; 6-31g(d); 6-31g(d,p); 6-31+g(d)	-1765.05942396; Eh

Results 1-7 of 7 (Search time: 0.001 seconds).