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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-36

This dataset derived results are published in:

Manuscript title: Computational study on the mechanism of the reaction of carbondioxide with siloxy silanes

Journal: Theor. Chem. Acc.

DOI: 10.1007/s00214-017-2097-8

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 20 of 42

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Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
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	dmf	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-248.368009832; Eh
26-Apr-2017	flouride	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-99.9474079937; Eh
26-Apr-2017	fsime2ph	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-700.615866293; 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	ts_1a-2a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d)	-1455.23598411; 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	ts_1b-2b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d); LANL2DZ	-1971.96726912; Eh
26-Apr-2017	H3O+	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-76.7673119194; 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	H2O	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-76.3889040602; 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	ts_3a-4a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d)	-946.177445572; 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	2a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	-	-1455.23831740; Eh
26-Apr-2017	ts_2a-3´a	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d)	-1455.21636131; 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	ts_2b-3´b	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31+g(d); LANL2DZ	-1971.94892191; 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	1	Kuniyil, Rositha	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31+g(d)	-1355.30019457; Eh