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 586 Results

Chloroquine.txt Apr 5, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 Plain Text - 1.9 MB - MD5: 6f5f8241b0078e9d9fb9cece9ae330cd Chloroquine PM3 energy minimum output data.
G441524.txt Apr 3, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 Plain Text - 2.3 MB - MD5: 0ef719bd9fbaaf4b228e2f1542638708 G441524 PM6 energy minimum output data.
Hydroxychloroquine.txt Apr 3, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19 Plain Text - 2.0 MB - MD5: 71eb521009a56904824490b3ab3ba79e Hydroxychloroquine PM3 energy minimum output data.
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.
Theoretical studies involving two Diels-Alder reactions under solvent-free conditions May 31, 2019 Miller, Jonathan, 2017, "Theoretical studies involving two Diels-Alder reactions under solvent-free conditions", https://doi.org/10.7910/DVN/E3LY2H, Harvard Dataverse, V10 Transition states of two Diels-Alder reactions are investigated using various theoretical methods including DFT. 1. Reaction between 1-methoxybutadiene and acrolein. 2. Reaction between thiophene and maleic anhydride.

Chloroquine.txt

Apr 5, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

Plain Text - 1.9 MB -

Chloroquine PM3 energy minimum output data.

G441524.txt

Apr 3, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

Plain Text - 2.3 MB -

G441524 PM6 energy minimum output data.

Hydroxychloroquine.txt

Apr 3, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19

Plain Text - 2.0 MB -

Hydroxychloroquine PM3 energy minimum output data.

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.

Theoretical studies involving two Diels-Alder reactions under solvent-free conditions

May 31, 2019

Miller, Jonathan, 2017, "Theoretical studies involving two Diels-Alder reactions under solvent-free conditions", https://doi.org/10.7910/DVN/E3LY2H, Harvard Dataverse, V10

Transition states of two Diels-Alder reactions are investigated using various theoretical methods including DFT. 1. Reaction between 1-methoxybutadiene and acrolein. 2. Reaction between thiophene and maleic anhydride.

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