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Comparison of Computed Spectroscopic Parameters for DNICDFT Models with Experimental Values Measured for RTNO.
| DNICDFT (BP86) | DNICDFT (TPSSh) | RTNO (exper) | |
|---|---|---|---|
|
| |||
| ν(NO)sym, ν(NO)asym | 1843, 1776 cm−1 | 1897, 1816 cm−1 | 1817, 1745 cm−1 |
| gx, gy, gz | 2.013, 2.028, 2.058 | 2.027, 2.033, 2.061 | 2.01, 2.04, 2.07 |
| Ax, Ay, Az (14N7) | 3, 22, 3 MHz | 7, 36, 13 MHz | not observed |
| Ax, Ay, Az (14N8) | 4, 5, 25 MHz | 1, 8, 39 MHz | |
