Steric corrections are a special case of the substructure thermodynamic corrections. The substructures given in the steric corrections are generalized structure, meaning generalized structures where not all the bonding is specified.
For example, the correction for a general tertiary substructure is:
12 1 1.CH3 correction pour ch3 tertiary 0 0.0 1.0 1 1.0j73l ch3/cc2 12 1 2 1 -0.540 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7The general tertiary substructure is given in the line1a:
ch3/cc2The corresponding thermodynamic information is given in line 2:
-0.540 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0The following is the file for the standard steric corrections:
12 1 1.CH3 correction pour ch3 tertiary 0 0.0 1.0 1 1.0j73l ch3/cc2 12 1 2 1 -0.540 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 1 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 12 3 1.CH3 correction pour quad ch3 quad 0 0.0 1.0 1 1.0j73l cc2(ch3)/cc3 12 3 2 1 -0.150 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 3 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 12 4 1.CH3 correction pour quad ch3 tert 0 0.0 1.0 1 1.0j73l c(ch3)c2/cc2 12 4 2 1 -0.430 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 12 4 1.CH3 correction pour tert ch3 quad 0 0.0 1.0 1 1.0j73l chc(ch3)/cc3 12 4 2 1 -0.430 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 4 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 12 5 1.CH3 correction pour ch3 quadinary 0 0.0 1.0 1 1.0j73l ch3/cc3 12 5 2 1 -1.090 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 12 5 1.CH3 correction pour quad teriariary removed 0 0.0 1.0 1 1.0j73l c(ch3)c2/c/cc2 12 5 2 1 -0.430 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7 12 5 1.CH3 correction pour tertiary quad removed 0 0.0 1.0 1 1.0j73l cch(ch3)/c/cc3 12 5 2 1 -0.430 1 0.000 0 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0 j73 12 5 3 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0j7