PM7 Accuracy

aspartic acid   1413 Aspartic acid

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    #  Species Formula
  1403 Benzyl diacetateC12H14O4
  1404 Be(II)O4(2-) (YAMBOD) (Geo)H8BeC12O4
  1405 Be(II)O4(2-) (YAMBOD)H8BeC12O4
  1406 1,4,9,10-AnthracenetetroneC14H6O4
  1407 1,4-Dihydroxy-9,10-anthracenedioneC14H8O4
  1408 Diphenyl oxalateC14H10O4
  1409 Dimethyl naphthalene-2,6-dicarboxylateC14H12O4
  1410 Li(I)2(Cp)2O4 (DANPOX) (Geo)C16H26Li2O4
  1411 Li(I)2(Cp)2O4 (DANPOX)C16H26Li2O4
  1412 p-Diacetylbenzene diethyl ketalC18H30O4
  1413 Aspartic acid C4H7NO4
  1414 Glutamic acidC5H9NO4
  1415 4-NitrocatecholC6H5NO4
  1416 p-Nitrobenzoic acidC7H5NO4
  1417 Dinitrogen tetroxideN2O4
  1418 Dinitrogen tetroxide (Geo)N2O4
  1419 DinitromethaneCH2N2O4
  1420 m-DinitrobenzeneC6H4N2O4
  1421 o-DinitrobenzeneC6H4N2O4
  1422 p-DinitrobenzeneC6H4N2O4
  1423 2,4-DinitrotolueneC7H6N2O4


DHf: -185.9 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
Aspartic acid
 HR=PW91D H=-185.9
  H    -0.12093024  1   0.33739336  1   0.23375877  1
  N     0.28039402  1   0.43294676  1  -0.68859447  1
  C     0.76710771  1   1.78358599  1  -0.96478020  1
  C     0.93359572  1   1.87413326  1  -2.47929470  1
  O     1.68071217  1   1.25432178  1  -3.18424817  1
  C     2.14009853  1   2.13406101  1  -0.33506613  1
  H     2.97921041  1   1.72620963  1  -0.94868696  1
  C     2.18940376  1   1.53100393  1   1.02649837  1
  H     0.98581111  1  -0.27677648  1  -0.82157948  1
  H     2.30558611  1   3.23120491  1  -0.31187740  1
  O     2.99400638  1   2.22475578  1   1.85906100  1
  O     1.59331948  1   0.54555969  1   1.38357754  1
  H    -0.00996705  1   2.52286955  1  -0.62138943  1
  O     0.11742289  1   2.83606789  1  -2.97099448  1
  H     0.14596323  1   2.92280460  1  -3.95574785  1
  H     3.04546218  1   1.84594046  1   2.77460550  1