ioChem-Find: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

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Please use this identifier to cite or link to this collection:doi:10.19061/iochem-bd-1-154

This dataset derived results are published in:

Manuscript title: The Challenge of Reproducing with Calculations Raw Experimental Kinetic Data for an Organic Reaction

Journal: Org. Lett.

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Title	Author(s)	Program	Method(s)	Basis Set	Energy
/PaperStructures/Minima Benzaldehyde	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-345.719632320; Eh
/PaperStructures/Minima NButylamine	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-213.904198497; Eh
/PaperStructures/Minima Water	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-76.4666514750; Eh
/PaperStructures/Minima Hemiaminal	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-559.630034705; Eh
/PaperStructures/Minima Imine	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-483.158752526; Eh
/PaperStructures/Adducts W_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-152.942640477; Eh
/PaperStructures/Adducts A_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-422.195334037; Eh
/PaperStructures/Adducts N_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-290.385672764; Eh
/PaperStructures/Adducts N_N	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-427.816638070; Eh
/PaperStructures/Adducts A_N	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-559.632335083; Eh
/PaperStructures/Adducts W_W_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-229.424938835; Eh
/PaperStructures/Adducts A_W_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-498.672725819; Eh
/PaperStructures/Adducts N_W_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-366.866983514; Eh
/PaperStructures/Adducts N_N_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-504.298154258; Eh
/PaperStructures/Adducts A_N_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-636.108992967; Eh
/PaperStructures/Adducts A_N_N	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-773.545187223; Eh
/PaperStructures/Adducts A_N_W_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-712.593621195; Eh
/PaperStructures/Adducts A_N_N_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-850.030454675; Eh
/PaperStructures/Adducts Int_W	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-636.113822802; Eh
/PaperStructures/Adducts Int_N	Pérez Soto, Raúl	Gaussian; 09; EM64L-G09RevD.01	RB3LYP	CC-PVTZ	-773.548127632; Eh