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Browsing by Author Zhang, Xun

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Showing results 1 to 12 of 12

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	22-Jan-2025	3PBA-Al	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-3336.64232954; Eh
	22-Jan-2025	3PBA-Fe	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GENECP	-3218.11807099; Eh
	22-Jan-2025	3PBA-Y	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-3132.75554459; Eh
	22-Jan-2025	3PMAA-Al	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311G SDD GENECP*	-3384.67864946; Eh
	22-Jan-2025	3PMAA-Fe	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	6-311G SDD GENECP*	-3266.16438319; Eh
	22-Jan-2025	3PMAA-Y	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	6-311G SDD GENECP*	-3266.16438319; Eh
	22-Jan-2025	3PMOA-Al	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311G SDD GENECP*	-3444.21168484; Eh
	22-Jan-2025	3PMOA-Fe	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	6-311G SDD GENECP*	-3325.68980627; Eh
	22-Jan-2025	3PMOA-Y	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311G SDD GENECP*	-3240.34830358; Eh
	22-Jan-2025	3PMTA-Al	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	GENECP	-4412.99703418; Eh
	22-Jan-2025	3PMTA-Fe	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	UPBE1PBE	GENECP	-4294.46353621; Eh
	22-Jan-2025	3PMTA-Y	Zhang, Xun	Gaussian; 16; ES64L-G16RevC.01	Geometry optimization Minimum	RPBE1PBE	6-311G SDD GENECP*	-4209.10327893; Eh

Showing results 1 to 12 of 12