ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
2
3
4
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	28-Dec-2020	Zr-OOH_protonated_(BH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.90988545; Eh
	28-Dec-2020	TS_Oa-transfer-CyH_dimer-Zr(OOH)(OH)Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3944.43214264; Eh
	28-Dec-2020	TS_O-transfer-CyH_(TS-3C)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2127.07482410; Eh
	28-Dec-2020	dimer_Zr-(OO)-Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3633.36405647; Eh
	28-Dec-2020	TS_Oa-transfer-carvone_1-2	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	GEN	-2357.14385883; Eh
	28-Dec-2020	TS_Ob-transfer-CyH_dimer_Zr(OOH)(OH)Zr	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization TS	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3944.43121695; Eh
	28-Dec-2020	adduct_Zr-OH-HP-H2O	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-2045.34378599; Eh
	28-Dec-2020	adduct_Zr-OOH-H2O	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1968.90521632; Eh
	28-Dec-2020	dimer_Zr-(OO)2-Zr_diprotonated	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3784.92140406; Eh
	28-Dec-2020	Zr-peroxo-diprotonated_(CH)	Solé-Daura, Albert	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-1892.90183064; Eh

Results 1-10 of 35 (Search time: 0.0 seconds).