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Item hits:

Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	10-May-2016	/full_capsule_optimisations C84_ABAB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.95232326; Eh
	10-May-2016	/full_capsule_optimisations C78_ABSA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.90949750; Eh
	10-May-2016	/full_capsule_optimisations C84_AAAA	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.92767177; Eh
	10-May-2016	/full_capsule_optimisations C84_AASB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.93607309; Eh
	10-May-2016	/full_capsule_optimisations C84_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-86.95682022; Eh
	10-May-2016	/full_capsule_optimisations C78_SBSB	Serapian, Stefano	ADF; 2013; 01	Geometry optimization	DFT	TZP	-84.93316237; Eh
	16-Jan-2026	/FG_dataset/amidines/au/111 au-4aZb-a	Morandi, Santiago	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build May 11 2017 09:47:33) complex	Geometry optimization	DFT	-	-241.40103290; eV
	29-Jan-2016	M3(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12311564; Eh
	29-Jan-2016	M2(Freq)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Structure	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12307238; Eh
	29-Jan-2016	M2(Opt)	Serapian, Stefano	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RPBEPBE	6-311G(d,p); LANL2DZ	-5146.12307238; Eh

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