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Composition of H-bonded NBO in terms of natural atomic hybrids.
| Bond (A-B) |
DS/DA | DADS | ||||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| EDA % |
EDB % |
spn | A | B | EDA % |
EDB % |
spn | A | B | |||||
| s% | p% | s% | p% | s% | p% | s% | p% | |||||||
| O11-H12 | 73.7 | 26.2 | sp2.09 | 20.3 | 79.5 | 99.8 | 0.15 | 78.0 | 21.9 | sp1.96 | 26.1 | 73.8 | 99.8 | 0.22 |
| C17-N22 | 40.9 | 59.0 | sp1.96 | 32.3 | 67.5 | 35.3 | 64.6 | 40.0 | 59.9 | sp1.95 | 31.8 | 68.1 | 36.1 | 63.7 |
| C21-N22 | 40.9 | 59.0 | sp1.96 | 32.3 | 67.5 | 35.3 | 64.6 | 40.0 | 59.9 | sp1.95 | 31.7 | 68.1 | 35.9 | 63.9 |
