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Author: Subject: Computational methods / calculations in Energetic materials
DubaiAmateurRocketry
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[*] posted on 20-8-2018 at 01:29


I have also tried B3LYP, CBS-X, B3PW91, and W1U based methods recently.

the W1U method gives extremely high accuracy HOF(g), my methane is calculated to literally 0.0 kcal difference compared to experimental results, average deviation for this method is an unbelievable ~0.2 kcal.

however, the computational cost is extremely high and it scales exponentially. B3LYP method have around ~6kcal deviation, PM7 have ~15kcal deviations on nitrogen dense materials, and CBS-x methods run into errors for me so far on bigger molecules, otherwise the deviation is around 4.6 kcal.

[Edited on 21-8-2018 by DubaiAmateurRocketry]
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