Accuracy

phenylalanine   1264 Phenylalanine

(Previous)     (Back)     (Next)         Geometry predicted using PM7

    

    #  Species Formula
  1254 PhenylnitromethaneC7H7NO2
  1255 Salicylaldoxime (Geo)C7H7NO2
  1256 Methyl N,N-,a,a-tetramethylglycinateC7H15NO2
  1257 2,6-DimethylnitrobenzeneC8H9NO2
  1258 2-Amino-2-phenylacetic acidC8H9NO2
  1259 2-Nitro-m-xyleneC8H9NO2
  1260 N-PhenylglycineC8H9NO2
  1261 8-Aminocaprylic acidC8H17NO2
  1262 2-Methyl-1H-isoindole-1,3(2H)-dioneC9H7NO2
  1263 NitromesityleneC9H11NO2
  1264 Phenylalanine C9H11NO2
  1265 Phenylalanine Ca-Cb-Cc should be 113.6 (Geo)C9H11NO2
  1266 2,2,6,6-Tetramethyl-4-oxo-1-piperidinyloxyC9H16NO2
  1267 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinoneC9H17NO2
  1268 4-Hydroxy-2,2,6,6-tetramethyl-1-piperidinyloxyC9H18NO2
  1269 1-Hydroxy-2,2,6,6-tetramethyl-4-piperidinolC9H19NO2
  1270 1-Nitroso-2-naphthalenolC10H7NO2
  1271 1-Nitroso-4-naphthalenolC10H7NO2
  1272 2-Nitroso-1-naphthalenolC10H7NO2
  1273 N,N-Dimethyl 4-methoxybenzamideC10H13NO2
  1274 1-NitroadamantaneC10H15NO2


ΔHf: -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    -0.02326272 +1  -0.01934740 +1   0.01650419 +1
  C     1.13204613 +1   0.65010908 +1   0.42704736 +1
  C     1.10343794 +1   2.03395418 +1   0.61095859 +1
  C    -0.07711724 +1   2.74176778 +1   0.39477654 +1
  C    -1.23120543 +1   2.07194994 +1  -0.00592060 +1
  C    -1.20153110 +1   0.69142098 +1  -0.19802502 +1
  C     2.39068304 +1  -0.11775136 +1   0.68166879 +1
  C     2.30080491 +1  -0.84472134 +1   2.04609805 +1
  C     3.60685439 +1  -1.59961757 +1   2.24303682 +1
  O     4.68786133 +1  -1.15938098 +1   2.52407003 +1
  O     3.41755676 +1  -2.92068418 +1   2.00453038 +1
  H    -0.00392544 +1  -1.09678823 +1  -0.13647139 +1
  H     2.00278473 +1   2.56458763 +1   0.91685019 +1
  H    -0.09668526 +1   3.82107767 +1   0.53798919 +1
  H    -2.15381299 +1   2.62536517 +1  -0.17172150 +1
  H    -2.10095868 +1   0.16794249 +1  -0.51737010 +1
  H     2.56592012 +1  -0.85680135 +1  -0.12900858 +1
  H     3.28028952 +1   0.54604472 +1   0.66076324 +1
  H     4.23131423 +1  -3.46933510 +1   2.12700356 +1
  N     2.14576286 +1   0.03494158 +1   3.21150001 +1
  H     1.43439924 +1  -1.56447495 +1   2.03930627 +1
  H     1.29091231 +1   0.56947004 +1   3.16378350 +1
  H     2.92881789 +1   0.66394587 +1   3.32653296 +1