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Computational Studies of Transition Metal−Main Group Multiple Bonding

✍ Scribed by Cundari, Thomas R.

Book ID
120032706
Publisher
American Chemical Society
Year
2000
Tongue
English
Weight
324 KB
Volume
100
Category
Article
ISSN
0009-2665

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📜 SIMILAR VOLUMES

Valence and extra-valence orbitals in ma
Valence and extra-valence orbitals in main group and transition metal bonding
✍ C. R. Landis; F. Weinhold 📂 Article 📅 2006 🏛 John Wiley and Sons 🌐 English ⚖ 204 KB

## Abstract We address the issue first raised by Maseras and Morokuma with regard to the questionable treatment of empty p‐orbitals in the algorithm for natural atomic/bond orbitals (NAOs, NBOs) and associated natural population analysis. We quantify this issue in terms of the numerical error (root