PM7 Accuracy

phenylalanine   1268 Phenylalanine

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    #  Species Formula
  1258 PhenylnitromethaneC7H7NO2
  1259 Salicylaldoxime (Geo)C7H7NO2
  1260 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1261 2,6-DimethylnitrobenzeneC8H9NO2
  1262 2-Amino-2-phenylacetic acidC8H9NO2
  1263 2-Nitro-m-xyleneC8H9NO2
  1264 N-PhenylglycineC8H9NO2
  1265 8-Aminocaprylic acidC8H17NO2
  1266 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1267 NitromesityleneC9H11NO2
  1268 Phenylalanine C9H11NO2
  1269 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1270 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1271 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1272 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1273 1-Nitroso-2-naphthalenolC10H7NO2
  1274 1-Nitroso-4-naphthalenolC10H7NO2
  1275 2-Nitroso-1-naphthalenolC10H7NO2
  1276 N,N-Dimethyl 4-methoxybenzamideC10H13NO2
  1277 1-NitroadamantaneC10H15NO2
  1278 2-NitroadamantaneC10H15NO2


DHf: -69.3 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
Phenylalanine
 HR=PW91D H=-69.3
  C    -0.02470469  1  -0.01508676  1   0.01206364  1
  C     1.13692587  1   0.65610066  1   0.40836136  1
  C     1.11106209  1   2.03757912  1   0.59349234  1
  C    -0.07336525  1   2.74224848  1   0.39992713  1
  C    -1.23092481  1   2.07263830  1   0.01299941  1
  C    -1.20624158  1   0.69268509  1  -0.18496198  1
  C     2.38997807  1  -0.11538210  1   0.65692608  1
  C     2.28642554  1  -0.86279248  1   2.00866689  1
  C     3.57640637  1  -1.61047752  1   2.23596021  1
  O     4.59704579  1  -1.09017038  1   2.59487491  1
  O     3.43964025  1  -2.93541509  1   2.00736303  1
  H    -0.00213825  1  -1.09169021  1  -0.15133717  1
  H     2.01752041  1   2.56751990  1   0.89375688  1
  H    -0.08646066  1   3.82350690  1   0.54332336  1
  H    -2.15601750  1   2.62105497  1  -0.13447921  1
  H    -2.10921001  1   0.16190309  1  -0.48988196  1
  H     2.57331172  1  -0.85004074  1  -0.15945727  1
  H     3.28421405  1   0.54407610  1   0.65661445  1
  H     4.25499120  1  -3.46493042  1   2.18334459  1
  N     2.21932794  1  -0.00262279  1   3.19500617  1
  H     1.40797939  1  -1.55604711  1   2.00838657  1
  H     1.34559379  1   0.50484780  1   3.23223220  1
  H     2.97020981  1   0.66919831  1   3.25425307  1