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| Bond | MBO at 6-31G** | LBO at 6-31++G** | ||
|---|---|---|---|---|
| 2A | 2B | 2A | 2B | |
| N2–H12 | — | 0.1702 | — | — |
| N3–H12 | 0.1268 | — | — | — |
| N3–H13 | 0.0764 | 0.1317 | — | — |
| C12–O1 | 1.0336 | 1.0451 | 0.5755 | 0.5775 |
| C18–O2 | 0.9226 | 1.0342 | 0.5455 | 0.5775 |
| O1–H12 | 0.7663 | 0.7261 | 0.5433 | 0.4993 |
| O2–H13 | 0.8114 | 0.7565 | 0.6042 | 0.5364 |
