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. 2007 Sep 9;13(12):1173–1213. doi: 10.1007/s00894-007-0233-4

Table 15.

Average unsigned errors in phosphorus, sulfur, and chlorine

  ΔHf (kcal mol−1) Bond length (Å) Dipole (D) I.P. (eV) Angles (Degrees)
PM6 AM1* No. PM6 AM1* No. PM6 AM1* No. PM6 AM1* No. PM6 AM1* No.
Phosphorus 8.3 19.1 90 0.022 0.051 56 0.57 0.49 10 0.51 0.81 12 2.5 3.3 19
Sulfur 6.5 10.6 199 0.029 0.060 71 0.36 0.64 14 0.52 0.50 45 3.1 4.1 34
Chlorine 6.1 18.2 156 0.025 0.106 69 0.55 0.60 10 0.52 0.62 25 3.4 14.6 4