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Details for article 2 of 21 found articles
| Title: |
Accurate density functional thermochemistry for larger molecules |
| Author: |
RAGHAVACHARI, KRISHNAN STEFANOV, BORIS B. CURTISS, LARRY A. |
| Appeared in: |
Molecular physics |
| Paging: | Volume 91 (1997) nr. 3 pages 555-559 |
| Year: |
1997-06-20 |
| Contents: |
Density functional methods are combined with isodesmic bond separation reaction energies to yield accurate thermochemistry for larger molecules. Seven different density functionals are assessed for the evaluation of heats of formation, ΔH0f (298 K), for a test set of 40 molecules composed of H, C, O and N. The use of bond separation energies results in a dramatic improvement in the accuracy of all the density functionals. The B3-LYP functional has the smallest mean absolute deviation from experiment (1·5 kcal mol-1). |
| Publisher: |
Taylor & Francis |
| Source file: |
Elektronische Wetenschappelijke Tijdschriften |
Details for article 2 of 21 found articles
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