
Hyperquad (version 6  0  1 )
Refinement Concluded at 21/08/2024 14:32:58
Data from: C:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.20 secs
5 iterations. Sigma = 0.269
Refinement converged successfully

                     Standard
Log beta   Value     Deviation Comment
H-1        -13.78              constant
EDTAH       10.19              constant
EDTAH2      16.32              constant
EDTAH3      19.01              constant
EDTAH4      21.01              constant
EDTAH5      22.51              constant
ZnH-1      -9.15               constant
ZnH-2      -17.1               constant
ZnH-3      -28.39              constant
ZnH-4      -40.71              constant
Zn2H-1     -8.89               constant
Zn2H-6     -57.53              constant
EDTAZnH    19.2309   0.0009
EDTAZn     16.2221   0.0017
EDTAZnH-1  4.5922    0.0028

Dangerous parameters
           Standard
Value      Deviation change
2.500E-02  0.0       0.0% Initial concentration H curve 1 
2.499E-02  0.0       0.0% Initial concentration H curve 2 
2.499E-02  0.0       0.0% Initial concentration H curve 3 
2.499E-02  0.0       0.0% Initial concentration H curve 4 
2.498E-02  0.0       0.0% Initial concentration H curve 5 
2.498E-02  0.0       0.0% Initial concentration H curve 6 

Correlation coefficients
  2   0.719
  3   0.653   0.961
  4  -0.211  -0.293  -0.305
  5  -0.34   -0.501  -0.525   0.161
  6  -0.412  -0.636  -0.669   0.204   0.352
  7  -0.449  -0.721  -0.761   0.232   0.4     0.512
  8  -0.468  -0.775  -0.82    0.249   0.431   0.552   0.629
  9  -0.475  -0.81   -0.857   0.26    0.451   0.578   0.659   0.713
        1       2       3       4       5       6       7       8
Parameter numbers
 1 EDTAZnH
 2 EDTAZn
 3 EDTAZnH-1
 4 Total mmoles H curve  1 
 5 Total mmoles H curve  2 
 6 Total mmoles H curve  3 
 7 Total mmoles H curve  4 
 8 Total mmoles H curve  5 
 9 Total mmoles H curve  6 
