
Hyperquad (version 6  0  1 )
Refinement Concluded at 22/07/2024 17:09:03
Data from: D:\...\Zn-EDTA simulations\ZnEDTA.HQD ( modified)
Project title: Zn-EDTA simulations
Execution time 0.20 secs
5 iterations. Sigma = 0.726
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    19.1568   0.0027
EDTAZn     16.1171   0.0057
EDTAZnH-1  4.4168    0.0097

Dangerous parameters
           Standard
Value      Deviation change
6.243E-01  0.0       -0.1%Total mmoles H curve 1 
6.248E-01  0.0001    0.0% Total mmoles H curve 2 
6.253E-01  0.0001    0.1% Total mmoles H curve 3 
6.258E-01  0.0001    0.1% Total mmoles H curve 4 
6.262E-01  0.0001    0.2% Total mmoles H curve 5 
6.266E-01  0.0001    0.3% Total mmoles H curve 6 

Correlation coefficients
  2   0.774
  3   0.73    0.975
  4  -0.27   -0.345  -0.354
  5  -0.453  -0.6    -0.618   0.219
  6  -0.54   -0.735  -0.758   0.268   0.468
  7  -0.582  -0.81   -0.836   0.296   0.516   0.635
  8  -0.602  -0.853  -0.882   0.312   0.545   0.67    0.741
  9  -0.611  -0.88   -0.911   0.321   0.563   0.692   0.765   0.809
        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 
