|Posted on Friday, October 19, 2018 - 5:59 am: |
The Huckel MO parameters in version 18 are incorrect - both AO and MO are affected.
Was using an earlier version of webMO and MO energies were correct then.
Post Number: 631
|Posted on Friday, October 19, 2018 - 9:33 am: |
Yikes! The parameters are fine, but I think an extra factor of Hartree -> eV conversion factor (26.2) is being erroneously added in when displayed.
Thanks for the report!