PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

gly-gly   1353 GLY-GLY

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    #  Species Formula
  1343 2-NitrofuranC4H3NO3
  1344 ThreonineC4H9NO3
  1345 m-NitrophenolC6H5NO3
  1346 o-NitrophenolC6H5NO3
  1347 p-NitrophenolC6H5NO3
  1348 TyrosineC9H11NO3
  1349 Dinitrogen trioxideN2O3
  1350 Dinitrogen trioxide (Geo)N2O3
  1351 Barbituric acidC4H4N2O3
  1352 AsparagineC4H8N2O3
  1353 GLY-GLY C4H8N2O3
  1354 GlutamineC5H10N2O3
  1355 ALA-ALAC6H12N2O3
  1356 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1357 Pro-pro (Geo)C10H16N2O3
  1358 PRO-PROC10H16N2O3
  1359 Val-val (Geo)C10H20N2O3
  1360 VAL-VALC10H20N2O3
  1361 Ile-ile (Geo)C12H24N2O3
  1362 ILE-ILEC12H24N2O3
  1363 LEU-LEUC12H24N2O3


ΔHf: -136.4 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
GLY-GLY
 HR=PW91D H=-136.4
  C    -0.03348732 +1   0.42669169 +1  -0.09379894 +1
  C     1.48212437 +1   0.59213595 +1  -0.17406262 +1
  O    -0.76931904 +1   1.32809032 +1   0.24646897 +1
  N     1.90962240 +1   1.96756962 +1   0.10775694 +1
  H     1.98121058 +1  -0.09050325 +1   0.55333049 +1
  H     1.85320002 +1   0.30274304 +1  -1.18470910 +1
  H     1.52266232 +1   2.61886361 +1  -0.56183192 +1
  C    -2.24403443 +1  -2.11381356 +1   0.71940254 +1
  C    -1.95910225 +1  -1.07366041 +1  -0.34080172 +1
  O    -3.28974564 +1  -2.32963515 +1   1.26619656 +1
  N    -0.53723563 +1  -0.79710786 +1  -0.51021094 +1
  H    -2.38599288 +1  -1.42853772 +1  -1.31482270 +1
  H    -2.51784949 +1  -0.12914177 +1  -0.08335799 +1
  H     0.05934175 +1  -1.60960418 +1  -0.59187350 +1
  H     1.61490645 +1   2.26395652 +1   1.02968652 +1
  O    -1.14202315 +1  -2.86235685 +1   0.98675901 +1
  H    -1.28963316 +1  -3.55295989 +1   1.68024087 +1