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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1 to 10 of 575 Results

Article.docx Jun 22, 2025 - Synthesis of Anthracyclines MS Word - 2.1 MB - MD5: 804f14ff76dcea26716298573213417a Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).
Article.pdf Jun 22, 2025 - Synthesis of Anthracyclines Adobe PDF - 1.0 MB - MD5: df202969d4de0eb2450029ddabeb8afa Discussion, theoretical chemistry and experimental (laboratory experiments from PhD thesis).
DFT_PCM.txt Jun 22, 2025 - Synthesis of Anthracyclines Plain Text - 3.9 MB - MD5: 46b3d865de39ddd414d4c8515dcee5cc DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point NBO energy data.
DFT_TMS_PCM.txt Jun 22, 2025 - Synthesis of Anthracyclines Plain Text - 1.1 MB - MD5: f9c5719a6868da3119f26e93048ad99d DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point NBO energy data.
DFT_TS_PCM.31 Jun 22, 2025 - Synthesis of Anthracyclines Unknown - 54.0 KB - MD5: e87930e946662eec0dc69a1cdbbe1e2c DFT-D3 B3LYP 6-31G(d,p) PCM single-point NBO output data.
DFT_TS_PCM.37 Jun 22, 2025 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: 5b11549406bd1c7a268887a67a4061b5 DFT-D3 B3LYP 6-31G(d,p) PCM single-point NBO output data.
DFT_TS_PCM.39 Jun 22, 2025 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: f4f979733b9f3e4c3b7fbc453fc57405 DFT-D3 B3LYP 6-31G(d,p) PCM single-point NBO (NLMO) output data.
DFT_TS_PCM.40 Jun 22, 2025 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: 94cb068b70171b932c6be3d8e663a3d3 DFT-D3 B3LYP 6-31G(d,p) PCM single-point NBO (MO) output data.
DFT_TS_PCM.46 Jun 22, 2025 - Synthesis of Anthracyclines Unknown - 20.0 KB - MD5: 115af244ce09d8e70281ba5c4d23da36 DFT-D3 B3LYP 6-31G(d,p) PCM single-point NBO output data.
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.

Article.docx