Accuracy

valine   1238 Valine

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    #  Species Formula
  1228 Sec-butyl nitriteC4H9NO2
  1229 t-Butyl nitriteC4H9NO2
  1230 DiethanolamineC4H11NO2
  1231 N-MethylmaleimideC5H5NO2
  1232 GlutarimideC5H7NO2
  1233 N-MethylsuccinimideC5H7NO2
  1234 ProlineC5H9NO2
  1235 5-Aminovaleric acidC5H11NO2
  1236 N,N-Dimethylglycine methyl esterC5H11NO2
  1237 tert-Pentyl nitriteC5H11NO2
  1238 Valine C5H11NO2
  1239 1,1-Dimethoxy-trimethylamineC5H13NO2
  1240 NiacinC6H5NO2
  1241 NitrobenzeneC6H5NO2
  1242 ortho Nitroso-phenolC6H5NO2
  1243 Ethyl 2-cyanopropionateC6H9NO2
  1244 Ethyl N,N-dimethylglycinateC6H13NO2
  1245 Hexanoic acid, 6-amino-C6H13NO2
  1246 IsoleucineC6H13NO2
  1247 LeucineC6H13NO2
  1248 Methyl N,N-dimethylalaninateC6H13NO2


ΔHf: -108.2 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
Valine
 HR=PW91D H=-108.2
  H     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.00774816 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.46761901 +1  112.2965166 +1    0.0000000 +0     2     1     0
  C     1.52507894 +1  112.8372112 +1  -57.8088595 +1     3     2     1
  O     1.20013892 +1  128.9216296 +1  144.3883626 +1     4     3     2
  C     1.55599808 +1  110.1481749 +1 -179.4438524 +1     3     2     1
  C     1.52985988 +1  110.5340869 +1  175.7958456 +1     6     3     2
  C     1.53096810 +1  109.3113609 +1  -62.9796013 +1     6     3     2
  H     1.00962748 +1  109.0896576 +1 -125.1850156 +1     2     1     3
  H     1.11740578 +1  108.6239658 +1   55.9075476 +1     6     3     2
  H     1.09651167 +1  110.9577983 +1  173.6979803 +1     7     6     3
  H     1.09664508 +1  112.3216401 +1  -66.5634830 +1     7     6     3
  H     1.09665218 +1  111.8970053 +1   53.9655376 +1     7     6     3
  H     1.09443793 +1  111.3223686 +1  172.7745555 +1     8     6     3
  H     1.09518722 +1  111.8153200 +1  -66.5994144 +1     8     6     3
  H     1.09991150 +1  111.0489493 +1   52.8359402 +1     8     6     3
  H     1.12678511 +1  108.0012096 +1   61.2841241 +1     3     2     1
  O     1.35977010 +1  110.4026278 +1  -34.5004695 +1     4     3     2
  H     0.98799461 +1  114.0154270 +1  179.9084692 +1    18     4     3