Accuracy

ile-ile   1360 ILE-ILE

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    #  Species Formula
  1350 AsparagineC4H8N2O3
  1351 GLY-GLYC4H8N2O3
  1352 GlutamineC5H10N2O3
  1353 ALA-ALAC6H12N2O3
  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-ILE C12H24N2O3
  1361 LEU-LEUC12H24N2O3
  1362 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1363 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1364 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1365 2,4,6-Trimethoxy-s-triazineC6H9N3O3
  1366 Li(+)(H2O)4H8LiO4
  1367 Li(+)(H2O)4 (Geo)H8LiO4
  1368 Li(I)(H2O)4(+) (BADTUV10) (Geo)H8LiO4
  1369 Li(I)(H2O)4(+) (BADTUV10)H8LiO4
  1370 B(OH)4, anion (Geo)H4BO4


ΔHf: -176.5 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
ILE-ILE
 HR=PW91D H=-176.5
  C    -0.29111879 +1  -0.09201746 +1   0.30517933 +1
  C     0.99828021 +1   0.45007797 +1   0.98370270 +1
  C     0.73172132 +1   1.80110303 +1   1.64840772 +1
  C     1.48874047 +1  -0.57367492 +1   2.02613722 +1
  C     2.93285180 +1  -0.30496184 +1   2.44662680 +1
  C    -0.80109903 +1   0.92934656 +1  -0.72580168 +1
  O    -0.46103059 +1   0.89379830 +1  -1.88932419 +1
  N    -0.00373089 +1  -1.36672355 +1  -0.37406989 +1
  H     0.73921678 +1  -1.26597652 +1  -1.05385919 +1
  H    -1.07155844 +1  -0.28764081 +1   1.08458367 +1
  H     1.78525332 +1   0.57555051 +1   0.20014860 +1
  H     0.51337803 +1   2.59343729 +1   0.91952769 +1
  H    -0.09320873 +1   1.75568168 +1   2.36480738 +1
  H     1.61512641 +1   2.14285906 +1   2.20495451 +1
  H     0.82364823 +1  -0.56681743 +1   2.90818724 +1
  H     1.41272819 +1  -1.59963342 +1   1.60536300 +1
  H     3.60900681 +1  -0.31141121 +1   1.58416460 +1
  H     3.03883615 +1   0.66521636 +1   2.94408166 +1
  H     3.28687809 +1  -1.07117543 +1   3.14504250 +1
  C    -2.22277201 +1   2.88090298 +1  -1.19940447 +1
  C    -3.73613758 +1   3.15693285 +1  -0.97915613 +1
  C    -3.98693019 +1   3.90171722 +1   0.33280839 +1
  C    -4.28603743 +1   3.94149094 +1  -2.18343676 +1
  C    -5.81208904 +1   4.00454523 +1  -2.16561962 +1
  C    -1.41239251 +1   4.14328457 +1  -0.93879309 +1
  O    -0.81314948 +1   4.44444859 +1   0.05927685 +1
  N    -1.76460067 +1   1.83025607 +1  -0.29147572 +1
  H    -1.87961572 +1   2.02064135 +1   0.69692327 +1
  H    -2.04982458 +1   2.54700425 +1  -2.26812007 +1
  H    -4.24971184 +1   2.16240638 +1  -0.93501936 +1
  H    -3.55064990 +1   3.38407502 +1   1.19338887 +1
  H    -3.57391173 +1   4.91785432 +1   0.31648798 +1
  H    -5.06201053 +1   3.99810529 +1   0.52976236 +1
  H    -3.86240337 +1   4.96538443 +1  -2.20009268 +1
  H    -3.94844437 +1   3.46968456 +1  -3.12829235 +1
  H    -6.25793786 +1   3.00446949 +1  -2.12646236 +1
  H    -6.18509941 +1   4.56786215 +1  -1.30319806 +1
  H    -6.19518768 +1   4.49929860 +1  -3.06588637 +1
  H    -0.81723288 +1  -1.72986316 +1  -0.84784388 +1
  O    -1.42818898 +1   4.95300381 +1  -2.02294088 +1
  H    -0.89064720 +1   5.77725966 +1  -1.91150912 +1