PM7 Accuracy

valine   1242 Valine

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    #  Species Formula
  1232 Sec-butyl nitriteC4H9NO2
  1233 t-Butyl nitriteC4H9NO2
  1234 DiethanolamineC4H11NO2
  1235 N-MethylmaleimideC5H5NO2
  1236 GlutarimideC5H7NO2
  1237 N-MethylsuccinimideC5H7NO2
  1238 ProlineC5H9NO2
  1239 5-Aminovaleric acidC5H11NO2
  1240 N,N-Dimethylglycine methyl esterC5H11NO2
  1241 tert-Pentyl nitriteC5H11NO2
  1242 Valine C5H11NO2
  1243 1,1-Dimethoxy-trimethylamineC5H13NO2
  1244 NiacinC6H5NO2
  1245 NitrobenzeneC6H5NO2
  1246 ortho Nitroso-phenolC6H5NO2
  1247 Ethyl 2-cyanopropionateC6H9NO2
  1248 Ethyl N,N-dimethylglycinateC6H13NO2
  1249 Hexanoic acid, 6-amino-C6H13NO2
  1250 IsoleucineC6H13NO2
  1251 LeucineC6H13NO2
  1252 Methyl N,N-dimethylalaninateC6H13NO2


DHf: -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     1.00733525  1    0.0000000  0    0.0000000  0     1     0     0
  C     1.46962300  1  112.3532204  1    0.0000000  0     2     1     0
  C     1.52252595  1  107.7230316  1  -58.1416551  1     3     2     1
  O     1.19725598  1  132.2413916  1  142.7369942  1     4     3     2
  C     1.54929028  1  111.3411803  1 -178.8405144  1     3     2     1
  C     1.53049355  1  109.9007267  1  175.7034360  1     6     3     2
  C     1.53053870  1  109.4515884  1  -63.0459426  1     6     3     2
  H     1.00927820  1  109.2892576  1 -125.8660624  1     2     1     3
  H     1.11775701  1  108.7398469  1   55.9908696  1     6     3     2
  H     1.09646417  1  110.9817127  1  173.5607271  1     7     6     3
  H     1.09662841  1  112.1197072  1  -66.6262111  1     7     6     3
  H     1.09649103  1  111.8854823  1   53.9064285  1     7     6     3
  H     1.09440025  1  111.3228348  1  172.6883816  1     8     6     3
  H     1.09512006  1  111.8372289  1  -66.6047616  1     8     6     3
  H     1.10011684  1  110.9642550  1   52.7786863  1     8     6     3
  H     1.12260669  1  108.5691176  1   59.8222534  1     3     2     1
  O     1.36224368  1  105.7552731  1  -31.7278611  1     4     3     2
  H     0.98599421  1  114.5853255  1  179.6604304  1    18     4     3