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Title: Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods

We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.
Authors:
 [1] ;  [1] ;  [1]
  1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Publication Date:
Report Number(s):
LLNL-JRNL-680299
Journal ID: ISSN 0009-2614
Grant/Contract Number:
AC52-07NA27344
Type:
Accepted Manuscript
Journal Name:
Chemical Physics Letters
Additional Journal Information:
Journal Volume: 648; Journal Issue: C; Journal ID: ISSN 0009-2614
Publisher:
Elsevier
Research Org:
Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
Sponsoring Org:
USDOE
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
OSTI Identifier:
1245711
Alternate Identifier(s):
OSTI ID: 1356268

Manaa, M. Riad, Fried, Laurence E., and Kuo, I-Feng W.. Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods. United States: N. p., Web. doi:10.1016/j.cplett.2016.01.071.
Manaa, M. Riad, Fried, Laurence E., & Kuo, I-Feng W.. Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods. United States. doi:10.1016/j.cplett.2016.01.071.
Manaa, M. Riad, Fried, Laurence E., and Kuo, I-Feng W.. 2016. "Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods". United States. doi:10.1016/j.cplett.2016.01.071. https://www.osti.gov/servlets/purl/1245711.
@article{osti_1245711,
title = {Determination of enthalpies of formation of energetic molecules with composite quantum chemical methods},
author = {Manaa, M. Riad and Fried, Laurence E. and Kuo, I-Feng W.},
abstractNote = {We report gas-phase enthalpies of formation for the set of energetic molecules NTO, DADE, LLM-105, TNT, RDX, TATB, HMX, and PETN using the G2, G3, G4, and ccCA-PS3 quantum composite methods. Calculations for HMX and PETN hitherto represent the largest molecules attempted with these methods. G3 and G4 calculations are typically close to one another, with a larger difference found between these methods and ccCA-PS3. Furthermore there is significant uncertainty in experimental values, the mean absolute deviation between the average experimental value and calculations are 12, 6, 7, and 3 kcal/mol for G2, G3, G4, and ccCA-PS3, respectively.},
doi = {10.1016/j.cplett.2016.01.071},
journal = {Chemical Physics Letters},
number = C,
volume = 648,
place = {United States},
year = {2016},
month = {2}
}