
Hyperquad (version 6  0  1 )
Refinement Concluded at 22/07/2024 17:20:14
Data from: D:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.11 secs
5 iterations. Sigma = 0.430
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    19.2061   0.0016
EDTAZn     16.2051   0.0032
EDTAZnH-1  4.6327    0.0054

Dangerous parameters
           Standard
Value      Deviation change
6.275E-01  0.0       0.4% Total mmoles H curve 1 
6.275E-01  0.0       0.4% Total mmoles H curve 2 
6.274E-01  0.0       0.4% Total mmoles H curve 3 
6.274E-01  0.0       0.4% Total mmoles H curve 4 
6.274E-01  0.0001    0.4% Total mmoles H curve 5 
6.273E-01  0.0001    0.4% Total mmoles H curve 6 

Correlation coefficients
  2   0.755
  3   0.704   0.973
  4  -0.266  -0.352  -0.363
  5  -0.422  -0.583  -0.603   0.219
  6  -0.502  -0.717  -0.742   0.269   0.448
  7  -0.541  -0.793  -0.823   0.298   0.497   0.613
  8  -0.56   -0.839  -0.872   0.315   0.526   0.65    0.722
  9  -0.567  -0.867  -0.902   0.326   0.544   0.673   0.748   0.794
        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 
