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Preview	Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy	Solv.	Vibr.	Orb.
	30-Aug-2019	TSdirectransCuPCs	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1262.80245091; Eh
	30-Aug-2019	TSdirecttransIrad	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	UB3LYP	LANL2DZ 6-311G* GEN*	-813.255599961; Eh
	30-Aug-2019	TS-Cu-3-Bpin	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1242.95140279; Eh
	30-Aug-2019	TS2-Cu-3-Bpin	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1242.97006040; Eh
	30-Aug-2019	TSdirecttransI	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-793.336510929; Eh
	30-Aug-2019	CuIBpin	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-461.791925968; Eh
	30-Aug-2019	TS-Cu3	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB3LYP	LANL2DZ 6-311G* GEN*	-1088.80445535; Eh
	30-Aug-2019	CsCuIF	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-327.491016882; Eh
	30-Aug-2019	CuIF	Mateo, Ana	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB3LYP	LANL2DZ 6-311G* GEN*	-307.631907640; Eh
	6-May-2019	CP-4Pd-i37	García Muelas, Rodrigo	vasp; 5.4.4; 18Apr17-6-g9f103f2a35 (build Jun 30 2017 19:19:18) complex	Geometry optimization	DFT	-	-1117.98999147; eV

Results 33351-33360 of 104515 (Search time: 0.098 seconds).