ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
...
7
8
9
10
11
12
13
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	11-Oct-2023	Zr-(OH)7	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3321.43383732; Eh
	11-Oct-2023	Zr-Cl-(OH)3_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-3708.339947; Eh
	11-Oct-2023	Zr-(OH)6	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3321.92511941; Eh
	11-Oct-2023	Zr6-Cl-(OH)2	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3707.73819674; Eh
	11-Oct-2023	Zr-Cl-(OH)3	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3707.28062582; Eh
	11-Oct-2023	Zr6-Cl-(OH)2_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-3708.7949656; Eh
	11-Oct-2023	Zr6-Cl2-(OH)2_TZ	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Single point Structure	RB3LYP	6-311G(D,P) GEN	-4092.7437765; Eh
	11-Oct-2023	Zr-(OH)5	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3322.40547471; Eh
	11-Oct-2023	Zr-(OH)3	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3323.34277224; Eh
	11-Oct-2023	Zr-(OH)4	Solé-Daura, Albert	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GEN	-3322.88199105; Eh

Results 91-100 of 124 (Search time: 0.001 seconds).