| Article ID | Journal | Published Year | Pages | File Type |
|---|---|---|---|---|
| 5383650 | Chemical Physics Letters | 2012 | 7 Pages |
Abstract
⺠A first ab initio benchmark of the manganese complexes with various oxidation states and structural motifs. ⺠We examined all magnetic interactions of 16 complexes and compared the results with the experimental ones. ⺠We examined B3LYP functional. ⺠We proposed a modest and reliable basis set for the purpose.
Related Topics
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Chemistry
Physical and Theoretical Chemistry
Authors
Shusuke Yamanaka, Keita Kanda, Toru Saito, Yasutaka Kitagawa, Takashi Kawakami, Masahiro Ehara, Mitsutaka Okumura, Haruki Nakamura, Kizashi Yamaguchi,