Contains associated data, media files and figures from quantum chemistry computational studies on selected molecules and named reactions.
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31 to 40 of 586 Results
HF_IRC2.39
Apr 14, 2020 - Synthesis of Anthracyclines
Unknown - 2.7 MB - MD5: 321c57c504a05b72e8b35c89b1de5d10
Pre-HF 6-31G(d) transition state NBO energy data (NLMO). One step before the TS along the IRC (to reactants).
NBO.39
Apr 14, 2020 - Synthesis of Anthracyclines
Unknown - 2.7 MB - MD5: 4729051bf12ce55e8353d7409f6bfcdd
Ab initio (HF 6-31G(d)) transition state NBO output data (NLMO).
TMS_DIENE.39
Apr 14, 2020 - Synthesis of Anthracyclines
Unknown - 4.7 MB - MD5: f2e87302da1b520f5878aa0067d32954
TMS diene DFT B3LYP 6-31G(d) equilibrium geometry NBO output data (NLMO).
HCQ_DFT.txt
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 4.3 MB - MD5: 693475d8ff3928e3d02535d02177ee8d
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum output data.
HCQ_NBO.31
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 49.8 KB - MD5: 2f38d89d5bd57e834169532c624d98ec
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data.
HCQ_NBO.37
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 2.4 MB - MD5: d557897500a463c2f66202bc692fec14
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data (natural bonding orbitals).
HCQ_NBO.39
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 2.4 MB - MD5: 54a8c2bed3fd354890c1a3e6b40553fc
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data (natural localised molecular orbitals).
HCQ_NBO.40
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 2.4 MB - MD5: 871e9199a41aac510d5e23d6f0b51971
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data (molecular orbitals).
HCQ_NBO.46
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Unknown - 16.4 KB - MD5: 01f8b7ed46e4e5a516aa716645fee621
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data.
HCQ_NBO.txt
Apr 9, 2020 - Studies Investigating Potential Inhibitors of Novel Coronavirus (SARS-CoV-2) COVID-19
Plain Text - 2.7 MB - MD5: aa84bf1c8e38569188080b4fd7c074e1
Hydroxychloroquine DFT B3LYP 6-31G(d) energy minimum NBO output data.
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