
Hyperquad (version 6  0  1 )
Refinement Concluded at 21/08/2024 14:55:15
Data from: C:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.13 secs
3 iterations. Sigma = 0.246
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    19.2401   0.0009
EDTAZn     16.2357   0.0018
EDTAZnH-1  4.6185    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 
2.499E-02  0.0       0.0% Initial concentration H curve 3 
2.499E-02  0.0       0.0% Initial concentration H curve 4 
2.499E-02  0.0       0.0% Initial concentration H curve 5 
2.499E-02  0.0       0.0% Initial concentration H curve 6 

Correlation coefficients
  2   0.747
  3   0.691   0.97 
  4  -0.248  -0.333  -0.345
  5  -0.396  -0.557  -0.578   0.199
  6  -0.473  -0.692  -0.72    0.248   0.417
  7  -0.513  -0.772  -0.805   0.277   0.466   0.582
  8  -0.532  -0.82   -0.857   0.294   0.496   0.62    0.695
  9  -0.54   -0.851  -0.89    0.305   0.515   0.644   0.722   0.771
        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 
