ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
2
3
4
5
6
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Dec-2020	Zr(OH)(OH2)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-1893.76785259; Eh
	28-Dec-2020	dimer_Zr-(OOH)(OH)-Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Structure	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3709.80230067; Eh
	28-Dec-2020	Zr-triaqua_(AHprima)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1970.67191421; Eh
	28-Dec-2020	TS_O-transfer-CyH_dimer_Zr(OO)Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3867.99627137; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_(TS-3B)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.09824905; Eh
	28-Dec-2020	Zr(OH)(OOH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.88681940; Eh
	27-May-2024	PW9_Ti-Oallyl-OOH_HOSi	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-
	27-May-2024	PW9_TS-Otrans	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GENECP	-
	27-May-2024	PW9_TS-Ole	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GENECP	-
	27-May-2024	SbW9_Ti-Oallyl-OOH_HOSi	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	GENECP	-

Results 41-50 of 58 (Search time: 0.001 seconds).