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Browsing by Author Kuniyil, Rositha

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
26-Apr-2017	1	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1355.30019457; Eh
26-Apr-2017	1a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1455.24832627; Eh
26-Apr-2017	1b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1971.97853112; Eh
26-Apr-2017	2a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	-	-1455.23831740; Eh
26-Apr-2017	2b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1971.97027671; Eh
31-Aug-2016	32-E	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevA.02	Geometry optimization Minimum	RB97D	6-31G(d)	-980.222157615; Eh
31-Aug-2016	32-Z	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31G(d)	-980.221511330; Eh
31-Aug-2016	33-E	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31G(d)	-1019.51168444; Eh
31-Aug-2016	33-Z	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31G(d)	-1019.51099845; Eh
26-Apr-2017	3a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-946.185668584; Eh
26-Apr-2017	3b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1462.91762053; Eh
26-Apr-2017	3´a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1455.21637284; 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	4a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-946.189729969; Eh
26-Apr-2017	4b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1462.92720857; 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	5a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1134.67902534; 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	6a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1134.73350916; Eh
26-Apr-2017	6b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d); LANL2DZ	-1651.47136347; Eh

Showing results 1 to 20 of 163 next >