
Hyperquad (version 6  0  1 )
Refinement Concluded at 22/07/2024 17:10:50
Data from: D:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.35 secs
11 iterations. Sigma = 1.308
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    19.0631   0.0044
EDTAZn     15.9755   0.0091
EDTAZnH-1  4.1625    0.0156

Dangerous parameters
           Standard
Value      Deviation change
6.241E-01  0.0       -0.1%Total mmoles H curve 1 
6.249E-01  0.0001    0.0% Total mmoles H curve 2 
6.259E-01  0.0001    0.1% Total mmoles H curve 3 
6.269E-01  0.0001    0.3% Total mmoles H curve 4 
6.278E-01  0.0001    0.4% Total mmoles H curve 5 
6.286E-01  0.0002    0.6% Total mmoles H curve 6 

Correlation coefficients
  2   0.742
  3   0.695   0.965
  4  -0.161  -0.21   -0.217
  5  -0.401  -0.542  -0.561   0.122
  6  -0.489  -0.682  -0.709   0.154   0.398
  7  -0.534  -0.765  -0.796   0.172   0.446   0.564
  8  -0.556  -0.815  -0.85    0.184   0.477   0.603   0.678
  9  -0.567  -0.848  -0.885   0.191   0.496   0.628   0.706   0.756
        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 
