Accuracy

leu-leu   1361 LEU-LEU

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    #  Species Formula
  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-ILEC12H24N2O3
  1361 LEU-LEU C12H24N2O3
  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
  1371 TetrahydroxydiboraneH4B2O4


ΔHf: -177.1 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
LEU-LEU
 HR=PW91D H=-177.1
  O    -0.08881986 +1   0.00290120 +1   0.49944346 +1
  C     0.96551320 +1   0.11160692 +1   1.08954232 +1
  C     1.70911989 +1   1.45242216 +1   1.23578345 +1
  C     1.10109173 +1   2.47550413 +1   0.26433317 +1
  N     3.14949319 +1   1.19900558 +1   1.02629196 +1
  C     1.47847947 +1   3.92117688 +1   0.63049723 +1
  C     0.67897192 +1   4.39984414 +1   1.84820396 +1
  H     1.56432723 +1   1.79870430 +1   2.29622640 +1
  H     1.40766741 +1   2.24328418 +1  -0.77235177 +1
  H    -0.00608981 +1   2.36764304 +1   0.25143115 +1
  C     1.20131089 +1   4.84060581 +1  -0.56584311 +1
  H     1.80004686 +1   4.55953062 +1  -1.43816958 +1
  H     0.14683890 +1   4.80341518 +1  -0.86330481 +1
  H     2.56685217 +1   3.97227234 +1   0.87099573 +1
  H    -0.39893314 +1   4.39388572 +1   1.64629292 +1
  H     0.85014165 +1   3.76599132 +1   2.72405270 +1
  H     0.95269724 +1   5.42356857 +1   2.12575435 +1
  H     1.43634473 +1   5.88376506 +1  -0.32814261 +1
  H     3.71555861 +1   1.95857394 +1   1.37098799 +1
  O    -0.03156730 +1  -3.47652153 +1   3.55506634 +1
  C     0.88736474 +1  -2.89994055 +1   3.04147739 +1
  C     0.94525781 +1  -2.28208215 +1   1.64931912 +1
  C     1.77766641 +1  -3.19363726 +1   0.72860031 +1
  N     1.53222849 +1  -0.95120209 +1   1.76302825 +1
  C     1.07682653 +1  -4.53697190 +1   0.45513577 +1
  C     2.08385883 +1  -5.51660989 +1  -0.15957596 +1
  H    -0.11319525 +1  -2.19310736 +1   1.25451919 +1
  H     1.96094736 +1  -2.66704585 +1  -0.22950761 +1
  H     2.77802091 +1  -3.36605449 +1   1.17130552 +1
  C    -0.11345061 +1  -4.35101536 +1  -0.49089244 +1
  H    -0.89393380 +1  -3.72264461 +1  -0.04537048 +1
  H     0.18769857 +1  -3.88085196 +1  -1.43340337 +1
  H     0.70578177 +1  -4.96455585 +1   1.41979884 +1
  H     2.47387454 +1  -5.14688610 +1  -1.11384406 +1
  H     2.93662153 +1  -5.68927728 +1   0.50522104 +1
  H     1.61940030 +1  -6.49040797 +1  -0.35250148 +1
  H    -0.57608744 +1  -5.31356952 +1  -0.73593692 +1
  H     2.49173272 +1  -0.89160131 +1   2.09692677 +1
  H     3.36790886 +1   1.05576161 +1   0.05129680 +1
  O     2.07247341 +1  -2.75405457 +1   3.68747954 +1
  H     2.07321727 +1  -3.12510214 +1   4.60359980 +1