High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions
Measurement(s) Barrier Heights • Enthalpies • Rate Coefficients Technology Type(s) ab initio quantum chemistry computational method
| Main Authors: | , , |
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| Format: | Article |
| Language: | English |
| Published: |
Nature Portfolio
2022-07-01
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| Series: | Scientific Data |
| Online Access: | https://doi.org/10.1038/s41597-022-01529-6 |
| _version_ | 1828259658891001856 |
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| author | Kevin Spiekermann Lagnajit Pattanaik William H. Green |
| author_facet | Kevin Spiekermann Lagnajit Pattanaik William H. Green |
| author_sort | Kevin Spiekermann |
| collection | DOAJ |
| description | Measurement(s) Barrier Heights • Enthalpies • Rate Coefficients Technology Type(s) ab initio quantum chemistry computational method |
| first_indexed | 2024-04-13T03:13:00Z |
| format | Article |
| id | doaj.art-3baa165ddd2546f080ad12db2f48c741 |
| institution | Directory Open Access Journal |
| issn | 2052-4463 |
| language | English |
| last_indexed | 2024-04-13T03:13:00Z |
| publishDate | 2022-07-01 |
| publisher | Nature Portfolio |
| record_format | Article |
| series | Scientific Data |
| spelling | doaj.art-3baa165ddd2546f080ad12db2f48c7412022-12-22T03:05:00ZengNature PortfolioScientific Data2052-44632022-07-019111210.1038/s41597-022-01529-6High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactionsKevin Spiekermann0Lagnajit Pattanaik1William H. Green2Department of Chemical Engineering, Massachusetts Institute of TechnologyDepartment of Chemical Engineering, Massachusetts Institute of TechnologyDepartment of Chemical Engineering, Massachusetts Institute of TechnologyMeasurement(s) Barrier Heights • Enthalpies • Rate Coefficients Technology Type(s) ab initio quantum chemistry computational methodhttps://doi.org/10.1038/s41597-022-01529-6 |
| spellingShingle | Kevin Spiekermann Lagnajit Pattanaik William H. Green High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions Scientific Data |
| title | High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions |
| title_full | High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions |
| title_fullStr | High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions |
| title_full_unstemmed | High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions |
| title_short | High accuracy barrier heights, enthalpies, and rate coefficients for chemical reactions |
| title_sort | high accuracy barrier heights enthalpies and rate coefficients for chemical reactions |
| url | https://doi.org/10.1038/s41597-022-01529-6 |
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