rMD17 ...
A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements. ...
Main Authors: | , |
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Format: | Dataset |
Language: | English |
Published: |
ColabFit
2023
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Subjects: | |
Online Access: | https://dx.doi.org/10.60732/682fe04a https://materials.colabfit.org/id/DS_8rafgy0ly6bt_0 |
Summary: | A dataset of 10 molecules (aspirin, azobenzene, benzene, ethanol, malonaldehyde, naphthalene, paracetamol, salicylic, toluene, uracil) with 100,000 structures calculated for each at the PBE/def2-SVP level of theory using ORCA. Based on the MD17 dataset, but with refined measurements. ... |
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