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Optimized bond distance and angles of linear, bent and H-bonded CN− models using B3LYP
| Fe- S | Fe-N1 | Fe-N2 | Fe-C | C-N | Fe-S-C | Fe-C-N | N-S | S- -H-N | |
|---|---|---|---|---|---|---|---|---|---|
| E | 2.42 | 2.03 | 2.06 | 1.95 | 1.17 | 113.1 | 171.6 | 3.72, 3.97 | 126.5, 146.1 |
| E + H2O | 2.37 | 2.03 | 2.06 | 1.97 | 1.17 | 115.3 | 174.6 | 3.74, 4.02 | 125.6, 145.9 |
