
Hyperquad (version 6  0  1 )
Refinement Concluded at 22/07/2024 17:23:11
Data from: D:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.13 secs
6 iterations. Sigma = 0.820
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    19.164    0.0029
EDTAZn     16.1612   0.0059
EDTAZnH-1  4.6205    0.0097

Dangerous parameters
           Standard
Value      Deviation change
6.300E-01  0.0001    0.8% Total mmoles H curve 1 
6.300E-01  0.0001    0.8% Total mmoles H curve 2 
6.299E-01  0.0001    0.8% Total mmoles H curve 3 
6.298E-01  0.0001    0.8% Total mmoles H curve 4 
6.297E-01  0.0001    0.8% Total mmoles H curve 5 
6.296E-01  0.0001    0.7% Total mmoles H curve 6 

Correlation coefficients
  2   0.74 
  3   0.688   0.971
  4  -0.251  -0.337  -0.348
  5  -0.402  -0.564  -0.585   0.203
  6  -0.481  -0.699  -0.727   0.252   0.425
  7  -0.52   -0.779  -0.811   0.281   0.474   0.591
  8  -0.538  -0.826  -0.861   0.298   0.504   0.628   0.702
  9  -0.546  -0.856  -0.893   0.309   0.522   0.651   0.729   0.776
        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 
