
Hyperquad (version 6  0  1 )
Refinement Concluded at 22/07/2024 17:27:32
Data from: D:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.18 secs
9 iterations. Sigma = 1.671
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    19.0802   0.0056
EDTAZn     16.068    0.0118
EDTAZnH-1  4.5813    0.0195

Dangerous parameters
           Standard
Value      Deviation change
6.351E-01  0.0001    1.6% Total mmoles H curve 1 
6.351E-01  0.0001    1.6% Total mmoles H curve 2 
6.350E-01  0.0001    1.6% Total mmoles H curve 3 
6.349E-01  0.0002    1.6% Total mmoles H curve 4 
6.347E-01  0.0002    1.5% Total mmoles H curve 5 
6.345E-01  0.0002    1.5% Total mmoles H curve 6 

Correlation coefficients
  2   0.732
  3   0.686   0.971
  4  -0.252  -0.335  -0.346
  5  -0.406  -0.564  -0.585   0.203
  6  -0.486  -0.701  -0.728   0.252   0.426
  7  -0.526  -0.781  -0.812   0.281   0.475   0.593
  8  -0.545  -0.829  -0.863   0.298   0.505   0.63    0.704
  9  -0.551  -0.857  -0.893   0.308   0.522   0.652   0.729   0.776
        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 
