
Hyperquad (version 6  0  1 )
Refinement Concluded at 21/08/2024 16:21:32
Data from: C:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.17 secs
4 iterations. Sigma = 0.249
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    19.2482   0.0009
EDTAZn     16.2451   0.0017
EDTAZnH-1  4.6269    0.0028

Dangerous parameters
           Standard
Value      Deviation change
2.500E-02  0.0       0.0% Initial concentration H curve 1 
2.501E-02  0.0       0.0% Initial concentration H curve 2 
2.501E-02  0.0       0.0% Initial concentration H curve 3 
2.502E-02  0.0       0.0% Initial concentration H curve 4 
2.503E-02  0.0       0.0% Initial concentration H curve 5 
2.503E-02  0.0       0.0% Initial concentration H curve 6 

Correlation coefficients
  2   0.738
  3   0.677   0.967
  4  -0.235  -0.32   -0.331
  5  -0.375  -0.538  -0.56    0.186
  6  -0.45   -0.673  -0.703   0.232   0.394
  7  -0.489  -0.755  -0.79    0.261   0.443   0.558
  8  -0.508  -0.806  -0.845   0.279   0.474   0.597   0.673
  9  -0.516  -0.838  -0.88    0.29    0.494   0.622   0.702   0.753
        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 
