Calculate Heat of formation by Guassian98
- From: Hu LiHong <lhhu &$at$& yangtze.hku.hk>
- Subject: Calculate Heat of formation by Guassian98
- Date: Thu, 2 Jan 2003 13:09:43 +0800 (HKT)
Hello all,
Happy new year!
I'd like to use Guassian to calculate the heat of formation of some
compounds. I am using DFT method and basis set 6-311G(d,p) to optimize
the structures and calculate the frequency. After checking the website of
www.gaussion.com, I used the formula for calculating the enthalpy of
formation, it is a little complicated but I found the result of enthalpy
of formation have large difference from experimental values. I don't know
what's wrong with it?
Who can tell me 1) whether I can use the formula in the website
2) what should be noticed when I am using it
3) if there is other easier method to calculate the
enthalpy of formation by using the energy calculated by
Guassian 98?
I'll appreciate you very much
Cheer,
Yours,
Carol