Table 1. Logarithm of the reduced partition function, ln β (‰), for the isotope pair 66Zn/64Zn.
| Species | Temperature (K) | |||||
| 273 | 298 | 323 | 373 | 473 | 573 | |
| Zn(H2O)6 2+ | 3.854 | 3.263 | 2.797 | 2.119 | 1.334 | 0.915 |
| ZnH(cit)(H2O)4 | 4.033 | 3.419 | 2.934 | 2.227 | 1.406 | 0.967 |
| Zn(cit)(H2O)3 − | 4.154 | 3.523 | 3.024 | 2.297 | 1.452 | 0.999 |
| Zn(cit)(H2O)3 − a) | − | 3.94a) | − | − | − | − |
| Zn(cit)2 4− | 2.889 | 2.437 | 2.083 | 1.572 | 0.986 | 0.675 |
| Zn2H−2(cit)2(H2O)4 4− | 5.330 | 4.523 | 3.884 | 2.953 | 1.867 | 1.284 |
| ZnH2(mal)(H2O)4 2+ | 3.842 | 3.250 | 2.784 | 2.107 | 1.325 | 0.909 |
| ZnH(mal)(H2O)4 + | 3.984 | 3.376 | 2.896 | 2.197 | 1.386 | 0.952 |
| Zn(mal)(H2O)4 | 4.103 | 3.479 | 2.987 | 2.268 | 1.433 | 0.986 |
| Zn(mal)2(H2O)2 2− | 3.274 | 2.771 | 2.376 | 1.801 | 1.135 | 0.780 |
| ZnH2PO4(H2O)5 + | 4.092 | 3.468 | 2.975 | 2.257 | 1.424 | 0.978 |
| ZnH4(PO4)2(H2O)4 | 4.047 | 3.428 | 2.940 | 2.229 | 1.405 | 0.965 |
| ZnH3(PO4)2(H2O)4 − | 5.027 | 4.268 | 3.667 | 2.789 | 1.764 | 1.214 |
| ZnHPO4(H2O)5 | 4.188 | 3.559 | 3.060 | 2.330 | 1.476 | 1.017 |
| Zn2H2(PO4)2(H2O)4 | 5.156 | 4.380 | 3.765 | 2.865 | 1.814 | 1.249 |
a)
Initial input configuration was taken from a model molecule “ZnCit01” of the literature [8]. The LanL2DZ basis set was chosen for Zn and the 6–31G(d) basis set for H, C, and O. ln β = 3.93‰ at 298 K was reported.