ioChem-BD Browse - Institute of Chemical Research of Catalonia: Search

Search

previous
1
...
663
664
665
666
667
668
669
...
995
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	20-Nov-2021	aq-nme3incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1096.7441004; Eh
	20-Nov-2021	nme3pdhph32-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-989.160404601; Eh
	20-Nov-2021	nh3oso3-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-372.075677212; Eh
	20-Nov-2021	aq-pme3ZrCl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-2809.7311933; Eh
	20-Nov-2021	aq-pme3incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point Structure	RB3LYP	6-31+G SDD GENECP*	-1383.3742335; Eh
	20-Nov-2021	nh3pdhph32-corr	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Single point TS	RB3LYP	6-31+G SDD GENECP*	-871.228769120; Eh
	20-Nov-2021	pyc4nh-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-719.363082267; Eh
	20-Nov-2021	pyc4-3-5-me2nh-incl2	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-1249.09799452; Eh
	20-Nov-2021	pyc4nh-zrcl5	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-2596.76646467; Eh
	20-Nov-2021	pyc4-3-5-me2nh-pdph3	Morán, Lucía	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-31+G SDD GENECP*	-798.009691354; Eh

Results 6651-6660 of 9943 (Search time: 0.008 seconds).