NH3_H    E = -40588.6039 eV  converged
NH3_Mo   E = -40588.5992 eV  converged
NH3_Mo_55 E = -63233.4937 eV  converged
NH3_S    E = -40588.5367 eV  converged
NO2_H    E = -41435.5190 eV  converged
NO2_Mo   E = -41435.5158 eV  converged
NO2_S    E = -41435.5177 eV  converged
NO2_S_55 E = -64080.4091 eV  converged
NO2n_H   E = -41435.4926 eV  converged
NO2n_S   E = -41435.4733 eV  converged
NO2t_S   E = -41435.5168 eV  converged
O2_H     E = -41153.1445 eV  converged
O2_Mo    E = -41153.1467 eV  converged
O2_S     E = -41153.1310 eV  converged
clean    E = -40257.5705 eV  converged
clean_55 E = -62902.4600 eV  converged
mol_NH3  E = -330.8654 eV  converged
mol_NO2  E = -1177.7724 eV  converged
mol_O2   E = -895.4813 eV  converged

case      site  E_ads[eV]   dq_Bader[e]  dq_Loewdin[e]   (dq > 0: electrons transferred to the molecule)
NH3_H      H          -0.168       -0.027        -0.175
NH3_Mo     Mo         -0.163       -0.026        -0.173
NH3_Mo_55  Mo 5x5     -0.168       -0.027        -0.174
NH3_S      S          -0.101       -0.012        -0.169
NO2_H      H          -0.176        0.042        -0.207
NO2_Mo     Mo         -0.173        0.039        -0.209
NO2_S      S          -0.175        0.048        -0.200
NO2_S_55   S 5x5      -0.177        0.048        -0.200
NO2n_H     H          -0.150        0.022        -0.224
NO2n_S     S          -0.130        0.031        -0.214
NO2t_S     S          -0.174        0.046        -0.202
O2_H       H          -0.093        0.011        -0.105
O2_Mo      Mo         -0.095        0.014        -0.103
O2_S       S          -0.079        0.006        -0.107

Reference (literature DFT): NO2 on MoS2 gains about 0.10 e (Yue et al. 2013), NH3 donates 0.01 to 0.07 e, O2 gains about 0.04 e;
the fitted effective adsorption energies of the sensor devices are 0.47 and 0.60 eV (NO2).
