Table 2 Added angle constraint for the force field optimization.

From: Automated exploitation of the big configuration space of large adsorbates on transition metals reveals chemistry feasibility

Angle constraint

k (kcal mol−1 rad−2)

θeq (°)

SA–carbon (1 valency)–AA

300

109.5

SA–carbon (2 valency)–AA

150

145

SA–carbon (3 valency)–AA

150

180

SA–oxygen–AA

150

120

AA–AA (1 valency)–AA

200

109.5

AA–AA (2 valency)–AA

200

145

AA–AA (3 valency)–AA

200

180

SA–AA–SA

4000

109.5

  1. SA and AA indicate surface atom and adsorbate atom, respectively.