Accuracy

aspartic acid   1410 Aspartic acid

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    #  Species Formula
  1400 Benzyl diacetateC12H14O4
  1401 Be(II)O4(2-) (YAMBOD) (Geo)H8BeC12O4
  1402 Be(II)O4(2-) (YAMBOD)H8BeC12O4
  1403 1,4,9,10-AnthracenetetroneC14H6O4
  1404 1,4-Dihydroxy-9,10-anthracenedioneC14H8O4
  1405 Diphenyl oxalateC14H10O4
  1406 Dimethyl naphthalene-2,6-dicarboxylateC14H12O4
  1407 Li(I)2(Cp)2O4 (DANPOX) (Geo)C16H26Li2O4
  1408 Li(I)2(Cp)2O4 (DANPOX)C16H26Li2O4
  1409 p-Diacetylbenzene diethyl ketalC18H30O4
  1410 Aspartic acid C4H7NO4
  1411 Glutamic acidC5H9NO4
  1412 4-NitrocatecholC6H5NO4
  1413 p-Nitrobenzoic acidC7H5NO4
  1414 Dinitrogen tetroxideN2O4
  1415 Dinitrogen tetroxide (Geo)N2O4
  1416 DinitromethaneCH2N2O4
  1417 m-DinitrobenzeneC6H4N2O4
  1418 o-DinitrobenzeneC6H4N2O4
  1419 p-DinitrobenzeneC6H4N2O4
  1420 2,4-DinitrotolueneC7H6N2O4


ΔHf: -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     0.16109680 +1  -0.01958355 +1   0.08212653 +1
  N     0.30512276 +1   0.24148091 +1  -0.88713054 +1
  C     0.78880646 +1   1.62107325 +1  -0.99302764 +1
  C     0.91968271 +1   1.92122299 +1  -2.48161860 +1
  O     1.60598636 +1   1.35692993 +1  -3.28872160 +1
  C     2.16898762 +1   1.89367794 +1  -0.35140652 +1
  H     2.95886759 +1   1.27026372 +1  -0.83306417 +1
  C     2.13273757 +1   1.60269836 +1   1.11277979 +1
  H     0.92392251 +1  -0.42456642 +1  -1.32715436 +1
  H     2.49193271 +1   2.94415713 +1  -0.53526724 +1
  O     3.08045243 +1   2.32296132 +1   1.75940530 +1
  O     1.41487593 +1   0.84284101 +1   1.71067017 +1
  H     0.01140769 +1   2.29341181 +1  -0.52779068 +1
  O     0.15391911 +1   2.98646131 +1  -2.80927510 +1
  H     0.16400831 +1   3.20542392 +1  -3.77501657 +1
  H     3.11557993 +1   2.15135332 +1   2.73521757 +1