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Please use this identifier to cite or link to this collection: DOI: 10.19061/iochem-bd-1-90

This dataset derived results are published in:

Manuscript title: Measuring the relative reactivity of the carbon-hydrogen bonds of alkanes as nucleophiles

Journal: Angew. Chem. Int. Ed.

DOI: 10.1002/anie.201807448

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Collection's Items (Sorted by Submit Date in Descending order): 1 to 18 of 18

Issue Date	Title	Author(s)	Program	Calculation type	Method(s)	Basis Set	Energy
18-Jul-2018	THF	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-232.278247223; Eh
18-Jul-2018	I3_TpAg(N2CHCO2Et)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4637.93935649; Eh
18-Jul-2018	N2CHCO2Et	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-415.673385500; Eh
18-Jul-2018	N2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-109.452344644; Eh
18-Jul-2018	I4_TpAg=carbene	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4528.44874152; Eh
18-Jul-2018	I5_TpAgcarbene(CH4)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4568.94464288; Eh
18-Jul-2018	product	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-346.785857742; Eh
18-Jul-2018	I6_TpAg(product)	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4569.04528996; Eh
18-Jul-2018	TS2_P0methane	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4568.94290862; Eh
18-Jul-2018	methane	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g*	-40.4888420983; Eh
18-Jul-2018	I1_TpAgTHF	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4454.55532093; Eh
18-Jul-2018	TS1_N2estr	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4637.90176003; Eh
18-Jul-2018	I2_TpAg	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4222.22973916; Eh
18-Jul-2018	P1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization Minimum	RB97D	6-31g; lanl2dz*	-4608.22917600; Eh
18-Jul-2018	P2	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51422901; Eh
18-Jul-2018	P6	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4686.80160107; Eh
18-Jul-2018	S1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4647.51622365; Eh
18-Jul-2018	T1	Besora, Maria	Gaussian; 09; EM64L-G09RevD.01	Geometry optimization TS	RB97D	6-31g; lanl2dz*	-4686.80321249; Eh