
Hyperquad (version 6  0  1 )
Refinement Concluded at 21/08/2024 16:17:21
Data from: C:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.13 secs
3 iterations. Sigma = 0.240
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    19.2485   0.0009
EDTAZn     16.2463   0.0018
EDTAZnH-1  4.6343    0.0029

Dangerous parameters
           Standard
Value      Deviation change
2.500E-02  0.0       0.0% Initial concentration H curve 1 
2.500E-02  0.0       0.0% Initial concentration H curve 2 
2.501E-02  0.0       0.0% Initial concentration H curve 3 
2.501E-02  0.0       0.0% Initial concentration H curve 4 
2.501E-02  0.0       0.0% Initial concentration H curve 5 
2.502E-02  0.0       0.0% Initial concentration H curve 6 

Correlation coefficients
  2   0.755
  3   0.701   0.972
  4  -0.259  -0.345  -0.356
  5  -0.41   -0.572  -0.592   0.211
  6  -0.489  -0.706  -0.733   0.26    0.434
  7  -0.528  -0.784  -0.815   0.289   0.483   0.599
  8  -0.547  -0.831  -0.865   0.307   0.513   0.637   0.71 
  9  -0.556  -0.86   -0.897   0.317   0.532   0.66    0.737   0.785
        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 
