Table 2. Calculated stable isotope fractionation factors for Tl-bearing species relative to Tl⁰ (in per mil), including conventional mass-dependent effect (CMDE) fractionation factors () and nuclear volume effect (NVE) fractionation factors ( ).

	This study					Schaublea)					Fujii et al.b)
	0 °C	25 °C	100 °C	300 °C	1000 °C	0 °C	25 °C	100 °C	300 °C	1000 °C	25 °C
CMDE fractionation factor ()
Tl0	0	0	0	0	0	0	0	0	0	0
Tl+	0	0	0	0	0	0	0	0	0	0
Tl3+	0	0	0	0	0	0	0	0	0	0
Tl(H2O)3+	0.08	0.07	0.04	0.02	0.00	0.08	0.07 ± 0.1	0.04	0.02	0.00	0.063c)
Tl(H2O)63+	0.69	0.58	0.38	0.16	0.03	0.77	0.65 ± 0.2	0.44	0.18	0.04	0.423
NVE fractionation factor ()
Tl0	0	0	0	0	0	0	0	0	0	0
Tl+	−0.25	−0.23	−0.19	−0.12	−0.06	−0.24	−0.22 ± 0.04	−0.18	−0.11	−0.05	−0.157
Tl3+	2.78	2.54	2.03	1.32	0.60	2.79	2.55 ± 0.5	2.04	1.32	0.60	2.501
Tl(H2O)3+	−0.21	−0.19	−0.15	−0.10	−0.04	−0.12	−0.11 ± 0.02	−0.09	−0.06	−0.03	−0.168d)
Tl(H2O)63+	2.13	1.95	1.56	1.02	0.46	2.15	1.97 ± 0.4	1.57	1.02	0.46	1.898e)
Total fractionation factor ()
Tl0	0	0	0	0	0	0	0	0	0	0
Tl+	−0.25	−0.23	−0.19	−0.12	−0.06	−0.24	−0.22 ± 0.04	−0.18	−0.11	−0.05
Tl3+	2.78	2.54	2.03	1.32	0.60	2.79	2.55 ± 0.5	2.04	1.32	0.60
Tl(H2O)3+	−0.13	−0.12	−0.11	−0.08	−0.04	−0.04	−0.04 ± 0.1	−0.05	−0.04	−0.03
Tl(H2O)63+	2.82	2.53	1.94	1.18	0.49	2.92	2.62 ± 0.4	2.01	1.20	0.50

^aCalculated by Schauble⁴ using the software package DIRAC04.

^bCalculated by Fujii et al.³⁰ using UTChem program at 298 K.

^cCalculated for Tl(H₂O)₆⁺.

^dCalculated for Tl(H₂O)⁺.

^eCalculated for Tl(H₂O)³⁺.