ioChem-BD Browse - Universitat Rovira i Virgili: Search

Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
27-Mar-2026	TS0	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBEPBE	SDD 6-31G* GENECP*	-2775.26578327; Eh
27-Mar-2026	NH3-h2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBEPBE	6-31G* GEN*	-56.4845445506; Eh
27-Mar-2026	N2-h2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBEPBE	6-31G* GEN*	-109.402421001; Eh
27-Mar-2026	NH3	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBEPBE	6-31G* GEN*	-56.4788872059; Eh
27-Mar-2026	N2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization Minimum	RPBEPBE	6-31G* GEN*	-109.401850009; Eh
27-Mar-2026	TS5-H2-2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBEPBE	SDD 6-31G* GENECP*	-2886.94199887; Eh
27-Mar-2026	TS3-h2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBEPBE	SDD 6-31G* GENECP*	-3071.59688896; Eh
27-Mar-2026	TS4-h2o	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBEPBE	SDD 6-31G* GENECP*	-2962.20227938; Eh
27-Mar-2026	TS4-nh3	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBEPBE	SDD 6-31G* GENECP*	-2942.35295166; Eh
27-Mar-2026	TS5-a2	Villares, Mario	Gaussian; 16; ES64L-G16RevA.03	Geometry optimization TS	RPBEPBE	SDD 6-31G* GENECP*	-2886.97039219; Eh

Results 2551-2560 of 2835 (Search time: 0.001 seconds).