Table 5. Outputs and descriptors calculated by the Mont Carlo simulation for adsorption of inhibitors on Fe(110) (in kcal/mol).

DAP:DAPH+: TTA:H2Ob	Total energy	Adsorption energy	Rigid adsorption energy	Deformation energy	H2O: dEad/dNi	DAPH+: dEad/dNi	DAP: dEad/dNi	TTA: dEad/dNi
0:0:1:400	−5190.3	−5208.1	−5519.2	311	−16.4	/	/	−105.7
1:0:0:400	−5307.4	−5212.4	−5519.3	306	−15.1	/	−64.4	/
2:0:1:400	−5465.9	−5293.6	−5610.7	317	−15.1	/	−76.9	−102.4
0:1:0:400	−5274.1	−5223.4	−5519.2	296	−14.4	−107.9	/	/
0:2:1:400	−5393.0	−5279.3	−5512.2	233	−13.1	−81.5	/	−92.9

^bDAP:DAPH⁺:TTA:H₂O = x:y:m:n means the adsorbates contain x DAP, y DAPH⁺, m TTA, and n water molecules.