Abstract
In a recent Letter (J. Phys. Chem. A 2008, 112, 6399) Kolboe and Svelle reported that the ethene/benzenium ion complex found by B3LYP transforms into an ethylbenzenium ion when MP2 with a large basis set is used. We find that the failure of MP2 to locate the ethene/benzenium ion complex is due to large basis set superposition errors.
| Original language | English |
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| Pages (from-to) | 11017–11020 |
| Journal | Journal of Physical Chemistry A |
| Volume | 112 |
| DOIs | |
| Publication status | Published - 2008 |