ioChem-BD Browse - Universitat Rovira i Virgili: Search

Search

previous
1
2
3
4
5
...
13
next

Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	7-Oct-2020	2c_MeCN	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2086.83148773; Eh
	7-Oct-2020	5c_H	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2143.36825242; Eh
	7-Oct-2020	6c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2143.82360605; Eh
	7-Oct-2020	7c	Wang, Fei	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-2067.38229194; Eh
	20-Nov-2020	Co-OH2_-4_1	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3910.83437402; Eh
	20-Nov-2020	Co-OH_-5_1	Besora, Maria	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-31G(D,P) GENECP	-3910.37073060; Eh
	24-Sep-2016	Ag3-Pd15-opt	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-9517.18803180; Eh
	24-Sep-2016	MgPd12AgNa3_nowat-opt	Lang, Zhong Ling	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB3LYP	-	-23232.4542874; Eh
	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	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

Results 11-20 of 123 (Search time: 0.001 seconds).