Selected Water NBOs : 無料・フリー素材/写真
Selected Water NBOs / ChiralJon
| ライセンス | クリエイティブ・コモンズ 表示 2.1 |
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| 説明 | Two of the isolated water molecule's natural bonding orbitals (there are 31 in total). NBO 4 (1LP ) from oxygen (occupancy 1.997). NBO 5 (1LP) from oxygen (occupancy 1.994). They are to do with oxygen's two lone pairs and nucleophilic properties, as well as hydrogen bonding capabilities. Firefly 8.2.0 DFT B3LYP 6-311G(d,p) geometry (no imaginary frequencies), NBO 5.9 output and Jmol visualization. C2v point group symmetry. Total energy = -76.4483 a.u. |
| 撮影日 | 2018-11-10 04:22:54 |
| 撮影者 | ChiralJon |
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