[Pw_forum] Bond dissociation energy of CO (gas-phase)
prasenjit.jnc at gmail.com
Thu Sep 7 09:15:54 CEST 2006
I did similar calculations some time back with PWscf & got reasonably good
results compared with expt.( atomization energy/dissociation energy=264
KCal/mole and C-O bond length=1.14 A) with pbe-rrkjus psp's for both O & C
ecutwfc= 32.0, ecutrho=192 and box length of 20 bohr. I also used a degauss
of 0.03 Ry.
May be u can try this.
Ph. D STUDENT,
THEORETICAL SCIENCES UNIT,
OFFICE : +91-80-22082835/34
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