 | Acta Crystallographica Section A Acta Crystallographica Section A FOUNDATIONS AND ADVANCES |
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![[Figure 1]](ae5072fig1mag.jpg)
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Figure 1
Electrostatic potential (e Å−1; left) and electron density (e Å−3; right) for an isolated carbamazepine molecule computed from various models: the theoretical wavefunction at the B3LYP/cc-pVDZ level, TAAM, IAM* and the TAAM − IAM* difference. The properties were computed directly from the models without passing through Fourier transformations. Contours are every 0.05 e Å−1 up to ±0.80 e Å−1 for the electrostatic potential, and every 0.1 e Å−3 up to ±1.6 e Å−3 for the electron density. |
![[Figure 1]](ae5072fig1.jpg)
| FOUNDATIONS ADVANCES |
ISSN: 2053-2733
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