Accuracy

alanine   1052 Alanine

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    #  Species Formula
  1042 Nitrous acid (cis)(https://aip.scitation.org/doi/10.1063/1.1696387) (Geo)HNO2
  1043 Nitrous acid (trans) (https://aip.scitation.org/doi/10.1063/1.1696387) (Geo)HNO2
  1044 Nitrous acid, cisHNO2
  1045 Nitrous acid, transHNO2
  1046 Methyl nitriteCH3NO2
  1047 NitromethaneCH3NO2
  1048 Ethyl nitriteC2H5NO2
  1049 GlycineC2H5NO2
  1050 Methyl carbamateC2H5NO2
  1051 NitroethaneC2H5NO2
  1052 Alanine C3H7NO2
  1053 beta-AlanineC3H7NO2
  1054 IsopropylnitriteC3H7NO2
  1055 N-MethylglycineC3H7NO2
  1056 Propyl nitriteC3H7NO2
  1057 UrethaneC3H7NO2
  1058 Methyl cyanoacetateC4H5NO2
  1059 SuccinimideC4H5NO2
  1060 2-NitrobutaneC4H9NO2
  1061 2-NitroisobutaneC4H9NO2
  1062 4-Aminobutanoic acidC4H9NO2


ΔHf: -99.1 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
I.P.: 8.9 eV,     REF: R. D. Levin, S. G. Lias, "Ionization Potentials and Appearance Potential Measurements," 1971-1981, Natl. Stand. Ref. Data Ser., Natl. Bur. Stand. 71, (1982), Cat. No. C13.48:71.
  

Alanine
 H=-99.12 HR=NIST I=8.9 IR=LLNBS82
  C     0.01916564 +1   0.02813816 +1   0.03696321 +1
  C     1.54574187 +1  -0.01747882 +1   0.00856700 +1
  N     2.12534937 +1   1.32965819 +1   0.04574634 +1
  H     1.90991692 +1  -0.57749703 +1   0.91569638 +1
  C     1.98093342 +1  -0.74704241 +1  -1.26453391 +1
  O    -0.69142070 +1   0.98010376 +1  -0.14595626 +1
  O    -0.49144615 +1  -1.19130407 +1   0.32854473 +1
  H    -1.47996665 +1  -1.21751108 +1   0.36012507 +1
  H     1.92939284 +1   1.85722678 +1  -0.79177036 +1
  H     1.81594415 +1   1.86204235 +1   0.84484996 +1
  H     1.57788445 +1  -0.28259910 +1  -2.17196583 +1
  H     1.66056863 +1  -1.79692931 +1  -1.25100511 +1
  H     3.07766980 +1  -0.73298238 +1  -1.35511237 +1