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.
Preview | Title | Author(s) | Program | Method(s) | Basis Set | Energy | Solv. | Vibr. |
---|---|---|---|---|---|---|---|---|
![]() | /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 |
Collection's Items (Sorted by in order): 1 to 20 of 294
Discover
Subject
Basis
- 134 CC-PVTZ
- 80 6-31+G(D,P)
- 60 AutoAux
- 30 cc-pVTZ
- 10 6-31+G(D)
- 10 6-311++G(D,P)
- 10 cc-pV5Z
- 10 cc-pVDZ
- 10 cc-pVQZ
Stoichiometry
Calculation type
Institution