Energy Eh | [FeCl6]3- | [Fe(CN)6]3- | [Fe(CN)6]4- |
---|
Kimball | Gamess | Kimball | Gamess | Kimball | Gamess | |
Etot | -4006.15 | -4000.84 | -1823.225 | -1807.075 | -1810.437 | -1806.556 |
Vne | -11660.4 | -11905.97 | -5629.431 | -5964.737 | -5616.436 | -5966.573 |
Vnn | 1166.57 | 1167.06 | 535.290 | 822.304 | 530.365 | 809.841 |
Vee | 2481.51 | 2754.21 | 1447.692 | 1533.577 | 1465.197 | 1547.292 |
Fe-C Å | 2.512 | 2.511 | 2.250 | 2.243 | 2.273 | 2.286 |
C-N Å | 1.150 | 1.154 | 1.152 | 1.161 |