Jonathan Miller Dataverse

Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.

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41 to 50 of 575 Results

CH4.31 Jun 10, 2019 - Computational Chemistry Data for Small Molecules Unknown - 3.6 KB - MD5: 1949cc4e506ad9349bbb9c5205154ff1 Methane DFT B3LYP 6-311G(d,p) NBO output data. Td point group symmetry.
CH4.37 Jun 10, 2019 - Computational Chemistry Data for Small Molecules Unknown - 30.3 KB - MD5: 8483f08e92f30a7289df47f946049c4e Methane DFT B3LYP 6-311G(d,p) NBO output data (NBO). Td point group symmetry.
CH4.39 Jun 10, 2019 - Computational Chemistry Data for Small Molecules Unknown - 30.3 KB - MD5: e1fb6233974c7622ab433fe033ec29fb Methane DFT B3LYP 6-311G(d,p) NBO output data (NLMO). Td point group symmetry.
CH4.40 Jun 10, 2019 - Computational Chemistry Data for Small Molecules Unknown - 28.5 KB - MD5: 5610cc098826b44cbd30e18870c1bb13 Methane DFT B3LYP 6-311G(d,p) NBO output data (MO). Td point group symmetry.
CH4.46 Jun 10, 2019 - Computational Chemistry Data for Small Molecules Unknown - 1.8 KB - MD5: 12d8ffaa5293796400413bfbb7ef95e8 Methane DFT B3LYP 6-311G(d,p) NBO output data. Td point group symmetry.
CH4_FREQ.txt Jun 10, 2019 - Computational Chemistry Data for Small Molecules Plain Text - 112.6 KB - MD5: af0de72db61073ea04419fc5752bd6a3 Methane DFT B3LYP 6-311G(d,p) frequency analysis and NBO energy output data. Td point group symmetry.
Article.doc May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions MS Word - 2.7 MB - MD5: e45506737f84ff8d542698cf8528762b Edited article. CC-BY 4.0 (attribution required).
Article.pdf May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions Adobe PDF - 1.0 MB - MD5: 26b5aa20576750c9f568ee044d336450 Edited article. CC-BY 4.0 (attribution required).
TS13point26.txt May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions Plain Text - 1.6 MB - MD5: d9a50b34298b93f40739f3fed4ef1634 Path point 26 along the IRC (TS to product).
U14aDFT_31.txt May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions Plain Text - 22.4 KB - MD5: 72e6f0d20db74d3399639e292ae96aa9 See file for details (= U14aDFT.31).

CH4.31

Jun 10, 2019 - Computational Chemistry Data for Small Molecules

Unknown - 3.6 KB -

Methane DFT B3LYP 6-311G(d,p) NBO output data. Td point group symmetry.

CH4.37

Jun 10, 2019 - Computational Chemistry Data for Small Molecules

Unknown - 30.3 KB -

Methane DFT B3LYP 6-311G(d,p) NBO output data (NBO). Td point group symmetry.

CH4.39

Jun 10, 2019 - Computational Chemistry Data for Small Molecules

Unknown - 30.3 KB -

Methane DFT B3LYP 6-311G(d,p) NBO output data (NLMO). Td point group symmetry.

CH4.40

Jun 10, 2019 - Computational Chemistry Data for Small Molecules

Unknown - 28.5 KB -

Methane DFT B3LYP 6-311G(d,p) NBO output data (MO). Td point group symmetry.

CH4.46

Jun 10, 2019 - Computational Chemistry Data for Small Molecules

Unknown - 1.8 KB -

Methane DFT B3LYP 6-311G(d,p) NBO output data. Td point group symmetry.

CH4_FREQ.txt

Jun 10, 2019 - Computational Chemistry Data for Small Molecules

Plain Text - 112.6 KB -

Methane DFT B3LYP 6-311G(d,p) frequency analysis and NBO energy output data. Td point group symmetry.

Article.doc

May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

MS Word - 2.7 MB -

Edited article. CC-BY 4.0 (attribution required).

Article.pdf

May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

Adobe PDF - 1.0 MB -

Edited article. CC-BY 4.0 (attribution required).

TS13point26.txt

May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

Plain Text - 1.6 MB -

Path point 26 along the IRC (TS to product).

U14aDFT_31.txt

May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

Plain Text - 22.4 KB -

See file for details (= U14aDFT.31).

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