Accuracy

ala-ala   1353 ALA-ALA

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    #  Species Formula
  1343 m-NitrophenolC6H5NO3
  1344 o-NitrophenolC6H5NO3
  1345 p-NitrophenolC6H5NO3
  1346 TyrosineC9H11NO3
  1347 Dinitrogen trioxideN2O3
  1348 Dinitrogen trioxide (Geo)N2O3
  1349 Barbituric acidC4H4N2O3
  1350 AsparagineC4H8N2O3
  1351 GLY-GLYC4H8N2O3
  1352 GlutamineC5H10N2O3
  1353 ALA-ALA C6H12N2O3
  1354 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1355 Pro-pro (Geo)C10H16N2O3
  1356 PRO-PROC10H16N2O3
  1357 Val-val (Geo)C10H20N2O3
  1358 VAL-VALC10H20N2O3
  1359 Ile-ile (Geo)C12H24N2O3
  1360 ILE-ILEC12H24N2O3
  1361 LEU-LEUC12H24N2O3
  1362 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1363 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3


ΔHf: -152.4 kcal/mol,     REF: Estimated from DGauss results of DFT calculations, using the B88-PW91 functional and the DZVP basis set, in CAChe 6.0, Fujitsu Ltd, 2003.
  
 PM7
ALA-ALA
 HR=PW91D H=-152.4
  C     0.08150079 +1  -0.12011578 +1   0.13368313 +1
  C     1.60407083 +1  -0.03801722 +1  -0.08253874 +1
  N    -0.49986939 +1   1.21104632 +1  -0.13339349 +1
  C    -0.48307315 +1  -1.23287504 +1  -0.74986862 +1
  O     2.23620388 +1  -0.91846252 +1  -0.62662260 +1
  H    -0.09064612 +1  -0.36510504 +1   1.21817066 +1
  H    -1.44677364 +1   1.28124215 +1   0.20586420 +1
  H     0.03604053 +1  -2.18607278 +1  -0.55766329 +1
  H    -0.33262956 +1  -1.02482211 +1  -1.81649637 +1
  H    -1.55069882 +1  -1.39285373 +1  -0.57619947 +1
  C     3.65093109 +1   1.28142457 +1   0.25219317 +1
  C     4.28255954 +1   1.68378675 +1   1.58168989 +1
  N     2.22417931 +1   1.06644518 +1   0.46556655 +1
  C     3.92475564 +1   2.38846753 +1  -0.76953714 +1
  O     5.29264091 +1   1.26104500 +1   2.07213306 +1
  H     4.13241228 +1   0.31211457 +1  -0.08667057 +1
  H     1.67191105 +1   1.86564387 +1   0.76893153 +1
  H     3.46693308 +1   3.34198429 +1  -0.47547345 +1
  H     3.51566010 +1   2.11729982 +1  -1.75248036 +1
  H     5.00094112 +1   2.56009706 +1  -0.89917038 +1
  H    -0.49348219 +1   1.43490672 +1  -1.11721595 +1
  O     3.55634647 +1   2.65545296 +1   2.18946994 +1
  H     3.91058406 +1   2.92298674 +1   3.07260215 +1