Hi,
I did some reproducibility testing runs for solubility prediction in COSMOtherm 2023.
I did two runs using the same inputs, temperature, method of prediction and reference value for solubility, same level of parameterisation (BP-TZPVD-FINE) but one released as version 20 and the other as version 23 (please see input files attached). This change in version resulted in a significant change in the predicted solubility values. The results from version 20 are much more in line with experimental values. Is this something which is observed or noted by other users? Are there any other settings which should be considered?
| Predicted Log10(x_Solubility) | ||
| Solvents | BP-TZVPD-FINE-20 | BP-TZVPD-FINE-23 |
| DCM | -2.802 | -4.048 |
| Dioxane | -2.747 | -4.032 |
On comparison, I noticed that under the compound information in the .out files, all conformer descriptors are equivalent except for differences in the H-bond moment (accept) and (donor) values. Can such differences cause such significant effect in the predicted solubility values?
| Solvent file : dioxane_c0.cosmo (from Database-COSMO) | |
| BP-TZVPD-FINE-20 | BP-TZVPD-FINE-23 |
| Atomic weights : 11111111111111 E_COSMO+dE : -193161.7434 kcal/mol E_gas : -193156.7565 kcal/mol E_COSMO-E_gas+dE : -4.9869 kcal/mol E_diel : -6.5068 kcal/mol E_disp_intramolecular : -9.7598 kcal/mol Averaging corr dE : 0.4054 kcal/mol Area : 121.2966 A^2 Volume : 111.7609 A^3 Molecular Weight : 88.1056 a.m.u. Total COSMO charge : -0.0007 a.u. Dipole moment (t,x,y,z): 0.0024 -0.001596 -0.001725 0.000413 Debye Polarity moment (|M|,M): 0.0000 0.000000 -0.000002 -0.000001 e^2/A Sigma moments (1-6) : 0.0000 50.844301 40.052890 69.479384 90.160187 1.35E+02 H-bond moment (accept) : 3.1137 H-bond moment (donor) : 0.0000 | Atomic weights : 11111111111111 E_COSMO+dE : -193161.7434 kcal/mol E_gas : -193156.7565 kcal/mol E_COSMO-E_gas+dE : -4.9869 kcal/mol E_diel : -6.5068 kcal/mol E_disp_intramolecular : -9.7598 kcal/mol Averaging corr dE : 0.4054 kcal/mol Area : 121.2966 A^2 Volume : 111.7609 A^3 Molecular Weight : 88.1056 a.m.u. Total COSMO charge : -0.0007 a.u. Dipole moment (t,x,y,z): 0.0024 -0.001596 -0.001725 0.000413 Debye Polarity moment (|M|,M): 0.0000 0.000000 -0.000002 -0.000001 e^2/A Sigma moments (1-6) : 0.0000 50.844301 40.052890 69.479384 90.160187 1.35E+02 H-bond moment (accept) : 3.0529 H-bond moment (donor) : 0.0000 |
Thanks!
