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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11 to 20 of 586 Results

NAPHTH_DFT_PCM.txt Jun 22, 2025 - Synthesis of Anthracyclines Plain Text - 1.1 MB - MD5: 613bf59e6846ef9ee729538829746996 DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point NBO energy data.
Computational Chemistry Data for Small Molecules Apr 15, 2020 Miller, Jonathan, 2018, "Computational Chemistry Data for Small Molecules", https://doi.org/10.7910/DVN/SJ00MZ, Harvard Dataverse, V23 Data associated with computational chemistry program output for a selection of mostly small molecules.
CH4_MO.png Apr 15, 2020 - Computational Chemistry Data for Small Molecules PNG Image - 2.0 MB - MD5: ba9b2a93f98dd403afed17fb7650c095 Methane DFT B3LYP 6-311G(d,p) energy minimum molecular orbitals.
CO2_DFT_ALT.31 Apr 15, 2020 - Computational Chemistry Data for Small Molecules Unknown - 4.4 KB - MD5: 8e7e82ea99e782fc9cdc8f4d107a2354 Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.
CO2_DFT_ALT.37 Apr 15, 2020 - Computational Chemistry Data for Small Molecules Unknown - 75.8 KB - MD5: 62323e39d7105dfad0ea7f5bdc751123 Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (NBO). D4h (Dinfh) point group symmetry.
CO2_DFT_ALT.39 Apr 15, 2020 - Computational Chemistry Data for Small Molecules Unknown - 75.8 KB - MD5: a6cb0429657b8e4609f359266a2df215 Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (NLMO). D4h (Dinfh) point group symmetry.
CO2_DFT_ALT.40 Apr 15, 2020 - Computational Chemistry Data for Small Molecules Unknown - 72.8 KB - MD5: 8e4c9861e0e81e93188781fc84b8bbab Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (MO). D4h (Dinfh) point group symmetry.
CO2_DFT_ALT.46 Apr 15, 2020 - Computational Chemistry Data for Small Molecules Unknown - 2.9 KB - MD5: 0189bfa6faf8d752cf79fdb26135ede6 Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.
CO2_DFT_ALT_FREQ.txt Apr 15, 2020 - Computational Chemistry Data for Small Molecules Plain Text - 126.1 KB - MD5: ebb5ba33a07e6ef5d69844b94985c771 Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum output data. D4h (Dinfh) point group symmetry.
CO2_DFT_ALT_NBO.txt Apr 15, 2020 - Computational Chemistry Data for Small Molecules Plain Text - 219.3 KB - MD5: 556e6f834c4f6df24079df57eccff37a Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

NAPHTH_DFT_PCM.txt

Jun 22, 2025 - Synthesis of Anthracyclines

Plain Text - 1.1 MB -

DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point NBO energy data.

Computational Chemistry Data for Small Molecules

Apr 15, 2020

Miller, Jonathan, 2018, "Computational Chemistry Data for Small Molecules", https://doi.org/10.7910/DVN/SJ00MZ, Harvard Dataverse, V23

Data associated with computational chemistry program output for a selection of mostly small molecules.

CH4_MO.png

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

PNG Image - 2.0 MB -

Methane DFT B3LYP 6-311G(d,p) energy minimum molecular orbitals.

CO2_DFT_ALT.31

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Unknown - 4.4 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

CO2_DFT_ALT.37

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Unknown - 75.8 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (NBO). D4h (Dinfh) point group symmetry.

CO2_DFT_ALT.39

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Unknown - 75.8 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (NLMO). D4h (Dinfh) point group symmetry.

CO2_DFT_ALT.40

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Unknown - 72.8 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data (MO). D4h (Dinfh) point group symmetry.

CO2_DFT_ALT.46

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Unknown - 2.9 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

CO2_DFT_ALT_FREQ.txt

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Plain Text - 126.1 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum output data. D4h (Dinfh) point group symmetry.

CO2_DFT_ALT_NBO.txt

Apr 15, 2020 - Computational Chemistry Data for Small Molecules

Plain Text - 219.3 KB -

Carbon dioxide DFT B3LYP 6-311++G(d,p) energy minimum NBO output data. D4h (Dinfh) point group symmetry.

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