TlH atomization energy

The atomization energy including spin-orbit coupling is a combination of several terms.

Select the ADFinput window with the name 'TlH_SO.adf.
Select 'Logfile' from the SCM Menu.
Write down the value of the bonding energy printed at the end of the calculation in the
   ADFtail window.  (should be around -1038.60 eV)
Select 'Open' from the 'File' Menu.
Select the file 'TlH_SO.TlH_SR.logfile'
Write down the value of the bonding energy printed at the end of the calculation in the
   ADFtail window.  (should be around -3.83 eV)
Select 'Open' from the 'File' Menu.
Select the file 'Tl_SO.logfile'
Write down the value of the bonding energy printed at the end of the calculation in the
   ADFtail window.  (should be around -1039.32 eV)
Select 'Open' from the 'File' Menu.
Select the file 'H_SO.logfile'
Write down the value of the bonding energy printed at the end of the calculation in the
   ADFtail window.  (should be around -0.95 eV)

The atomization energy including spin-orbit coupling is in this case, the bond energy printed in the TlH_SO.logfile plus the the bond energy printed in the TlH_SO.TlH_SR.logfile minus the bond energy printed in the Tl_SO.logfile minus the the bond energy printed in the H_SO.logfile. (approximately -1038.60 - 3.83 + 1039.32 + 0.95 = -2.16 eV, experimental number is close to -2.06 eV.)

 

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