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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71 to 80 of 586 Results

TS14a_CPs.txt May 31, 2019 - Theoretical studies involving two Diels-Alder reactions under solvent-free conditions Plain Text - 7.6 KB - MD5: e160730757189fb219368091916c6b6a
DFT_TMS_PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 989.8 KB - MD5: 64e46deb5020de2a61a582e99896e495 DFT B3LYP 6-31G(d,p) Danishefsky's diene geometry. PCM single-point energy data.
DFT_TS_PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 3.9 MB - MD5: 6a2b86bfe94f1e2caa31fc544abab66b DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point NBO energy data.
NAPHTH_DFT_PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 901.3 KB - MD5: c85c51aaecb3ce1717c098c986d24866 DFT B3LYP 6-31G(d,p) naphthazarin geometry. PCM single-point energy data. CV2 point group symmetry.
NAPHTH_HF_PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 783.2 KB - MD5: c7ac1502a760381ee9ffcd63d288fd63 HF 6-31G(d) naphthazarin geometry. PCM single-point energy data. CV2 point group symmetry.
NAP_PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 908.2 KB - MD5: c0f1c57d0ceb35e07cacfefdffe4723f DFT B3LYP 6-31G(d,p) naphthazarin energy minimum. PCM energy data.
PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 2.7 MB - MD5: dab3b0e97a867bb008124645abd48c8d HF 6-31G(d) transition state geometry. PCM single-point energy data.
TMS_HF_PCM.txt May 9, 2019 - Synthesis of Anthracyclines Plain Text - 680.4 KB - MD5: 5302743d0429059723c47a8db97aeb7c HF 6-31G(d) Danishefsky's diene geometry. PCM single-point energy data.
DFT_TS_NBO.31 May 9, 2019 - Synthesis of Anthracyclines Plain Text - 54.0 KB - MD5: 5d5c9c590846544a0d0e7360125302c7 DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point energy data.
DFT_TS_NBO.37 May 9, 2019 - Synthesis of Anthracyclines Unknown - 3.6 MB - MD5: f5fc06e4b0eae7acee0c0004ecc47bce DFT B3LYP 6-31G(d,p) transition state geometry. PCM single-point energy data (NBO).

TS14a_CPs.txt

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

Plain Text - 7.6 KB -

DFT_TMS_PCM.txt