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  1. qm_calculations/.DS_Store +0 -0
  2. qm_calculations/hammett_XYZs/01_acid_chloride_wb97xd.xyz +16 -0
  3. qm_calculations/hammett_XYZs/02_acid_chloride_wb97xd.xyz +16 -0
  4. qm_calculations/hammett_XYZs/03_acid_chloride_wb97xd.xyz +28 -0
  5. qm_calculations/hammett_XYZs/03_amine_wb97xd.xyz +16 -0
  6. qm_calculations/hammett_XYZs/04_amine_wb97xd.xyz +20 -0
  7. qm_calculations/hammett_XYZs/05_acid_chloride_wb97xd.xyz +19 -0
  8. qm_calculations/hammett_XYZs/05_amine_wb97xd.xyz +16 -0
  9. qm_calculations/hammett_XYZs/06_acid_chloride_wb97xd.xyz +26 -0
  10. qm_calculations/hammett_XYZs/09_acid_chloride_wb97xd.xyz +20 -0
  11. qm_calculations/hammett_XYZs/12_acid_chloride_wb97xd.xyz +16 -0
  12. qm_calculations/hammett_XYZs/13_amine_wb97xd.xyz +28 -0
  13. qm_calculations/hammett_XYZs/15_acid_chloride_wb97xd.xyz +20 -0
  14. qm_calculations/hammett_XYZs/15_amine_wb97xd.xyz +16 -0
  15. qm_calculations/hammett_XYZs/17_acid_chloride_wb97xd.xyz +20 -0
  16. qm_calculations/hammett_XYZs/18_acid_chloride_wb97xd.xyz +19 -0
  17. qm_calculations/hammett_XYZs/24_acid_chloride_wb97xd.xyz +22 -0
  18. qm_calculations/hammett_XYZs/24_amine_wb97xd.xyz +20 -0
  19. qm_calculations/hammett_XYZs/25_amine_wb97xd.xyz +19 -0
  20. qm_calculations/hammett_XYZs/28_acid_chloride_wb97xd.xyz +16 -0
  21. qm_calculations/hammett_XYZs/30_acid_chloride_wb97xd.xyz +18 -0
  22. qm_calculations/hammett_XYZs/36_amine_wb97xd.xyz +28 -0
  23. qm_calculations/hammett_XYZs/37_amine_wb97xd.xyz +27 -0
  24. qm_calculations/hammett_XYZs/47_amine_wb97xd.xyz +27 -0
  25. qm_calculations/hammett_XYZs/TSA_amide_01-03_wb97xd.xyz +30 -0
  26. qm_calculations/hammett_XYZs/TSA_amide_01-04_wb97xd.xyz +34 -0
  27. qm_calculations/hammett_XYZs/TSA_amide_01-05_wb97xd.xyz +30 -0
  28. qm_calculations/hammett_XYZs/TSA_amide_01-13_wb97xd.xyz +42 -0
  29. qm_calculations/hammett_XYZs/TSA_amide_01-15_wb97xd.xyz +30 -0
  30. qm_calculations/hammett_XYZs/TSA_amide_01-24_wb97xd.xyz +34 -0
  31. qm_calculations/hammett_XYZs/TSA_amide_01-25_wb97xd.xyz +33 -0
  32. qm_calculations/hammett_XYZs/TSA_amide_01-36_wb97xd.xyz +42 -0
  33. qm_calculations/hammett_XYZs/TSA_amide_02-03_wb97xd.xyz +30 -0
  34. qm_calculations/hammett_XYZs/TSA_amide_03-03_wb97xd.xyz +42 -0
  35. qm_calculations/hammett_XYZs/TSA_amide_05-03_wb97xd.xyz +33 -0
  36. qm_calculations/hammett_XYZs/TSA_amide_06-03_conf_1_wb97xd.xyz +40 -0
  37. qm_calculations/hammett_XYZs/TSA_amide_09-03_wb97xd.xyz +34 -0
  38. qm_calculations/hammett_XYZs/TSA_amide_12-03_wb97xd.xyz +30 -0
  39. qm_calculations/hammett_XYZs/TSA_amide_15-03_conf_1_wb97xd.xyz +34 -0
  40. qm_calculations/hammett_XYZs/TSA_amide_15-03_conf_2_wb97xd.xyz +34 -0
  41. qm_calculations/hammett_XYZs/TSA_amide_17-03_conf_1_wb97xd.xyz +34 -0
  42. qm_calculations/hammett_XYZs/TSA_amide_18-03_wb97xd.xyz +33 -0
  43. qm_calculations/hammett_XYZs/TSA_amide_24-03_conf_1_wb97xd.xyz +36 -0
  44. qm_calculations/hammett_XYZs/TSA_amide_28-03_wb97xd.xyz +30 -0
  45. qm_calculations/hammett_XYZs/TSA_amide_30-03_wb97xd.xyz +32 -0
  46. qm_calculations/hammett_XYZs/TSB_gen-base_01-03_conf_1_wb97xd.xyz +62 -0
  47. qm_calculations/hammett_XYZs/TSB_gen-base_01-04_conf_1_wb97xd.xyz +66 -0
  48. qm_calculations/hammett_XYZs/TSB_gen-base_01-05_conf_1_wb97xd.xyz +62 -0
  49. qm_calculations/hammett_XYZs/TSB_gen-base_01-13_conf_1_wb97xd.xyz +74 -0
  50. qm_calculations/hammett_XYZs/TSB_gen-base_01-15_conf_1_wb97xd.xyz +62 -0
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