{% set data = data['Natural Bond Orbitals (Summary):']%}
No. | Orbital | Bond | Occupancy | Energy | Principal Delocalizations | Geminal | Vicinal | Remote |
---|---|---|---|---|---|---|---|---|
{{ entry.entry_number }} | {{ entry.orbital_type }} ({{ entry.orbital_number }}) | {{ entry.bond }} | {{ entry.occupancy }} | {{ entry.energy }} | {% for deloc in entry.principal_delocalizations %} {{ deloc.number }} ({{ deloc.type }}) {% endfor %} | {{ entry.geminal_contributions | join(', ') }} | {{ entry.vicinal_contributions | join(', ') }} | {{ entry.remote_contributions | join(', ') }} |
Summary |
---|
{{ line }} |