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Item hits:

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Apr-2017	ts_5b-6b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d); LANL2DZ	-1651.41234364; Eh
26-Apr-2017	3´b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1971.94892291; Eh
26-Apr-2017	8b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-2268.16444622; Eh
26-Apr-2017	5b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1651.41262889; Eh
26-Apr-2017	9a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1234.63581716; Eh
26-Apr-2017	8a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1234.67035132; Eh
26-Apr-2017	co2	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-188.480847770; Eh
26-Apr-2017	4solvent-cs	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1013.45147994; Eh
26-Apr-2017	7b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-2268.16775666; Eh
26-Apr-2017	9b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-2268.14644434; Eh

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