Adsorption energy (in kcal mol⁻¹) and relative adsorption energy (in parenthesis) of 2H-4FPP on Au(111) with pre-adsorbed Au adatom, whose positions relative to the relevant bonds in the molecule are indicated in the scheme above the table by orange dots. Au adatoms occupied fcc hollow in Au(111) (shown by the red dot), and the orientation of 2H-4FPP was accordingly adjusted. Selected final structures are shown in Fig. S2.

Position	E ads	Position	E ads
1fcc	−133.4 (0.0)	4	−125.8 (−7.6)
1hcp	−131.4 (−2.0)	34	−127.8 (−5.6)
C b	−111.4 (−22.0)	5	−122.9 (−10.5)
2	−126.6 (−6.8)	45	−124.5 (−8.9)
3	−125.1 (−8.3)	56	−104.3 (−29.1)
23	−121.7 (−11.7)	6	−97.1 (−36.3)
Au(111)	−124.9 (−8.5)