Accuracy

val-val   1358 VAL-VAL

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    #  Species Formula
  1348 Dinitrogen trioxide (Geo)N2O3
  1349 Barbituric acidC4H4N2O3
  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-VAL C10H20N2O3
  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
  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


ΔHf: -160.6 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
VAL-VAL
 HR=PW91D H=-160.6
  C     0.01756152 +1  -0.10942488 +1  -0.32863765 +1
  O     1.22958830 +1  -0.10519857 +1  -0.40054222 +1
  C    -0.82021327 +1   1.16768107 +1  -0.52003559 +1
  C     0.05914488 +1   2.40276036 +1  -0.19375293 +1
  C     0.41841853 +1   2.48066816 +1   1.29142646 +1
  C    -0.64584939 +1   3.68357777 +1  -0.64504504 +1
  N    -2.06138083 +1   1.05017602 +1   0.26911077 +1
  H    -2.76917784 +1   1.69036061 +1  -0.05550962 +1
  H    -1.10255271 +1   1.20213948 +1  -1.60962129 +1
  H     1.01461809 +1   2.29177086 +1  -0.77557184 +1
  H    -0.01325716 +1   4.56101437 +1  -0.45819347 +1
  H    -1.58685550 +1   3.84652019 +1  -0.11139018 +1
  H    -0.86452077 +1   3.67024755 +1  -1.71865373 +1
  H     1.16618331 +1   3.26457931 +1   1.46927724 +1
  H     0.86427013 +1   1.53899187 +1   1.63996386 +1
  H    -0.44293564 +1   2.71114286 +1   1.92316485 +1
  C    -0.59033923 +1  -3.58847007 +1  -0.81748684 +1
  O    -0.02383110 +1  -4.30028910 +1  -1.59954629 +1
  C     0.00684911 +1  -2.53146324 +1   0.10494601 +1
  C    -0.14891830 +1  -2.98218210 +1   1.58361355 +1
  C     0.63756112 +1  -2.03531037 +1   2.49226638 +1
  C     0.36332782 +1  -4.41382332 +1   1.75064021 +1
  N    -0.69148512 +1  -1.28028064 +1  -0.16526574 +1
  H    -1.69160365 +1  -1.25167324 +1   0.02151838 +1
  H     1.10437653 +1  -2.41856533 +1  -0.14714650 +1
  H    -1.23247561 +1  -2.94387214 +1   1.85713530 +1
  H     0.33429870 +1  -4.71908681 +1   2.80342112 +1
  H     1.40125242 +1  -4.52025843 +1   1.41109242 +1
  H    -0.24244796 +1  -5.13731728 +1   1.19230872 +1
  H     0.47746913 +1  -2.27470278 +1   3.54893122 +1
  H     0.34341817 +1  -0.99002535 +1   2.34226415 +1
  H     1.71657480 +1  -2.09214632 +1   2.29949563 +1
  H    -1.89846337 +1   1.22294427 +1   1.25038593 +1
  O    -1.93610893 +1  -3.66425541 +1  -0.64756513 +1
  H    -2.37702345 +1  -4.31311733 +1  -1.24796475 +1