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| compound | temp/K | exptla | COSMO-TPSShb |
|---|---|---|---|
| trans-Fe(CN)2(EtNC)4 | 300 | 0.59 | –0.43 |
| cis-Fe(CN)2(EtNC)4 | 300 | 0.29 | +0.18 |
| Fe(CN)(EtNC)5+ | 300 | 0.17 | –0.24 |
| trans-FeCl2(PhNC)4 | 295 | 1.55 | +1.70 |
| cis-FeCl2(PhNC)4 | 295 | 0.78 | –0.88 |
| FeCl(PhNC)5+ | 295 | 0.73 | +0.77 |
Experimental ΔEQ values were taken from ref (9).
In combination with the STO-TZP basis set.
Values are given in mm s–1.
