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. 2021 Oct 22;6(43):29037–29044. doi: 10.1021/acsomega.1c04085

Table 5. Electron Density (ρ), its Laplacian (∇2ρ), and Total Energy Density (H) at the X···T BCP in Complexes (All in a.u.).

  n = 1
 n = 2
 n = 3
complexes ρ ∇2ρ H ρ ∇2ρ H ρ ∇2ρ H
Cspn-F···C 0.0036 0.0219 0.0013 0.0052 0.0287 0.0015 0.0056 0.0331 0.0018
Cspn-F···Si 0.0054 0.0243 0.0011 0.0080 0.0332 0.0011 0.0103 0.0399 0.0010
Cspn-F···Ge 0.0061 0.0266 0.0011 0.0094 0.0399 0.0014 0.0121 0.0507 0.0016
Cspn-Cl···C 0.0042 0.0209 0.0013 0.0043 0.0210 0.0013 0.0055 0.0242 0.0013
Cspn-Cl···Si 0.0063 0.0231 0.0011 0.0080 0.0270 0.0010 0.0092 0.0289 0.0009
Cspn-Cl···Ge 0.0066 0.0242 0.0011 0.0088 0.0299 0.0011 0.0103 0.0317 0.0010
Cspn-Br···C 0.0049 0.0224 0.0013 0.0061 0.0242 0.0012 0.0063 0.0257 0.0013
Cspn-Br···Si 0.0071 0.0236 0.0009 0.0079 0.0246 0.0007 0.0098 0.0276 0.0007
Cspn-Br···Ge 0.0073 0.0241 0.0009 0.0092 0.0280 0.0008 0.0104 0.0290 0.0007
Cspn-I···C 0.0053 0.0210 0.0011 0.0063 0.0221 0.0010 0.0065 0.0224 0.0010
Cspn-I···Si 0.0074 0.0212 0.0006 0.0087 0.0233 0.0005 0.0096 0.0239 0.0004
Cspn-I···Ge 0.0073 0.0210 0.0007 0.0088 0.0234 0.0005 0.0100 0.0241 0.0004