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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81 to 90 of 586 Results

DFT_TS_NBO.40 May 9, 2019 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: 5810cc2112d971ae13ec127071ab3804 DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point energy data (MO).
DFT_TS_NBO.46 May 9, 2019 - Synthesis of Anthracyclines Plain Text - 20.0 KB - MD5: f3bf1be7a33fd1778c11cf3b07b07ea6 DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point output data.
NAPHTH_DFT_C2V.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 1.1 MB - MD5: 6e04f005f0a19e4aa9a3f7c699725069 DFT B3LYP 6-31G(d,p) naphthazarin geometry. CV2 point group symmetry.
NAPHTH_HF_C2V.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 887.8 KB - MD5: 1188604abba4205008bf00e981d6b764 HF 6-31G(d) naphthazarin geometry. CV2 point group symmetry.
NAPHTH_HF_MP2.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 776.7 KB - MD5: 21e46635780fbdd9f1a11e027b706edc HF 6-31G(d) naphthazarin geometry (+ post Hartree-Fock SCF MP2 electron correlation) data. CV2 point group symmetry.
PM3_CYCLOADDUCT.txt May 3, 2019 - Synthesis of Anthracyclines Plain Text - 1.9 MB - MD5: 193c8229c42e6398b1616cbdc0f109dd Endo-cycloadduct from the reaction of naphthazarin with Danishefsky's diene. Semi-empirical PM3 equilibrium geometry energy and frequency analysis data.
TMS_DIENE.31 May 3, 2019 - Synthesis of Anthracyclines Plain Text - 68.0 KB - MD5: b01c6261fbf5be3c7c6f68e876c5f75f TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data.
TMS_DIENE.37 May 3, 2019 - Synthesis of Anthracyclines Unknown - 4.7 MB - MD5: 66f8c10f488fbf5a6b085846bd2ffe94 TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (NBO).
TMS_DIENE.40 May 3, 2019 - Synthesis of Anthracyclines Unknown - 4.7 MB - MD5: eb61c943a70703d926281fc7e8415e17 TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (MO).
TMS_DIENE.46 May 3, 2019 - Synthesis of Anthracyclines Plain Text - 23.0 KB - MD5: c4ebf514a145b101d5daa48e9a141914 TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data.

DFT_TS_NBO.40