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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
30-Aug-2019	Product_BpinBenz	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-485.819339884; Eh
30-Aug-2019	adduct	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-628.027368359; Eh
30-Aug-2019	1Intcis	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-1423.33281938; Eh
30-Aug-2019	1Int2	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-962.123471074; Eh
30-Aug-2019	TS1	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1423.26370979; Eh
30-Aug-2019	phosphine	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	6-311G(D,P)	-461.171818035; Eh
30-Aug-2019	CsF	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-119.794953733; Eh
30-Aug-2019	CuI	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ GEN	-207.600783720; Eh
21-Jun-2017	Ru-2213	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-455.54908555; eV
21-Jun-2017	Ru-2202	García Muelas, Rodrigo	vasp; 5.3.3; 18Dez12 (build Jan 30 2013 18:03:31) complex	Geometry optimization	-	-	-449.18136080; eV

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