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Binding energy of one molecule (conformer A), kJ/mol
| Conformer | ECDA (crystal) x-ray multipole refinement | ECDA-AIM (crystal) x-ray topology moments | P-B3LYP/3-21G* (crystal, theory) |
|---|---|---|---|
| A | −334 (50) | −209 (lmax = 1) | −227.6 |
| −226 (lmax = 2) | |||
| −248 (lmax = 3) |
