Published June 16, 2022
| Version 1.0
Dataset
Open
Criegee, H10 chain, small radicals, water bond dissociation, and QMSpin energy datasets with MOB features for MOB-ML(KA-GPR)
Description
This repo contains the structures, HF and MRCI+Q energies, and MOB features for MOB-ML (KA-GPR) of Criegee molecule (cc-pVTZ basis), H10 chain (cc-pVTZ-F12 basis), nine small radicals (cc-pVTZ basis), water bond-dissociation (aug-cc-pVTZ basis), and QMSpin (cc-pVDZ basis) datasets. For the H10 chain dataset, the structures and MRCI+Q-F12/ cc-pVTZ-F12 can also be directly obtained from the original dataset online: https://codeocean.com/capsule/7670600/tree/v1. For the QMSpin dataset, the structures and MRCISD+Q-F12/ cc-pVDZ-F12 can also be directly obtained from the original dataset online: https://archive.materialscloud.org/record/2020.0051/v1. Files are under embargo until the associated paper is published.
Files
qmspin.zip
Files
(4.3 GB)
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md5:65ce50cb839d14628ee49b5217a89ed5
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md5:32bc96c426a55bb5b3063dc31def0654
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46.9 MB | Preview Download |
md5:9fa8cd91802cc458bb93f579baf876b7
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md5:0fda5c5781fface6e3760f635fe9c2a2
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md5:137c0ed6b0399e44443f56b1fc96f55a
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md5:069d986100e441dc356b2b0278a0ea66
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2.8 MB | Preview Download |
Additional details
- CALTECHDATA_ID
- 20200
- :unav W911NF-12-2-0023
- U.S. Army Research Laboratory
- :unav DE-SC0019390
- DOE
- Caltech DeLogi Fund
- :unav ML-20-196
- Camille and Henry Dreyfus Foundation