Accuracy

asparagine   1164 Asparagine

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    #  Species Formula
  1154 SerineC3H7NO3
  1155 2-NitrofuranC4H3NO3
  1156 ThreonineC4H9NO3
  1157 m-NitrophenolC6H5NO3
  1158 o-NitrophenolC6H5NO3
  1159 p-NitrophenolC6H5NO3
  1160 TyrosineC9H11NO3
  1161 Dinitrogen trioxideN2O3
  1162 Dinitrogen trioxide (Geo)N2O3
  1163 Barbituric acidC4H4N2O3
  1164 Asparagine C4H8N2O3
  1165 GlutamineC5H10N2O3
  1166 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1167 Pro-pro (Geo)C10H16N2O3
  1168 Val-val (Geo)C10H20N2O3
  1169 Ile-ile (Geo)C12H24N2O3
  1170 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1171 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1172 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1173 2,4,6-Trimethoxy-s-triazineC6H9N3O3
  1174 Oxalic acidC2H2O4


ΔHf: -137.8 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.
  

Asparagine
 HR=PW91D H=-137.8
  H    -0.14903941 +1   0.11870598 +1   0.03540798 +1
  N     0.85775224 +1   0.25917586 +1   0.03023973 +1
  C     1.17768093 +1   1.65531938 +1  -0.28396962 +1
  C     2.69603210 +1   1.73458668 +1  -0.39314272 +1
  O     3.51117552 +1   1.53914600 +1   0.46696258 +1
  C     0.73975945 +1   2.69079643 +1   0.77931392 +1
  C    -0.76273322 +1   2.67814768 +1   0.92959720 +1
  O    -1.46168705 +1   1.72027127 +1   0.66275237 +1
  N    -1.34622076 +1   3.82840115 +1   1.42015246 +1
  H     0.70084911 +1   1.90290466 +1  -1.27544729 +1
  H    -2.33999562 +1   3.86594040 +1   1.54748420 +1
  H    -0.82990834 +1   4.63963531 +1   1.67381989 +1
  H     1.20775480 +1   2.45104540 +1   1.76054909 +1
  H     1.11711069 +1   3.69569816 +1   0.50578396 +1
  H     1.23494742 +1  -0.03257016 +1   0.92075139 +1
  O     3.05532358 +1   2.11290790 +1  -1.64198393 +1
  H     4.03385698 +1   2.12938188 +1  -1.78955727 +1