Accuracy

histidine   1298 Histidine

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    #  Species Formula
  1288 m-NitroanilineC6H6N2O2
  1289 p-NitroanilineC6H6N2O2
  1290 LysineC6H14N2O2
  1291 IsophthalamideC8H8N2O2
  1292 TeraphthalamideC8H8N2O2
  1293 N,N-Dimethyl-m-nitroanilineC8H10N2O2
  1294 N,N-Dimethyl-p-nitroanilineC8H10N2O2
  1295 TryptophanC11H12N2O2
  1296 Be(II)N2O2 (XEFSEG) (Geo)H16BeC22N2O2
  1297 Imidodicarbonic diamideC2H5N3O2
  1298 Histidine C6H9N3O2
  1299 ArgenineC6H14N4O2
  1300 Ozone (Geo)O3
  1301 OzoneO3
  1302 LiOH.2H2OH5LiO3
  1303 LiOH.2H2O (Geo)H5LiO3
  1304 Li(+)(H2O)3H6LiO3
  1305 Li(+)(H2O)3 (Geo)H6LiO3
  1306 Be3O3Be3O3
  1307 Boric acid, B(OH)3 (Geo)H3BO3
  1308 TrihydroxyboraneH3BO3


ΔHf: -63.5 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
Histidine
 HR=PW91D H=-63.5
  H     0.21970573 +1  -0.15566099 +1   0.30048747 +1
  N     1.18297725 +1  -0.05565007 +1   0.02172565 +1
  C     1.66934757 +1   1.32275452 +1   0.17519563 +1
  C     0.97504134 +1   2.24757695 +1  -0.82351786 +1
  O     1.21272798 +1   2.39896781 +1  -1.99150507 +1
  C     3.18978098 +1   1.35087828 +1  -0.08064567 +1
  C     3.82422422 +1   2.58263363 +1   0.43547033 +1
  C     5.16035732 +1   2.77675220 +1   0.79700316 +1
  N     5.26852015 +1   4.11307997 +1   1.18586238 +1
  C     4.00336642 +1   4.68634648 +1   1.05192127 +1
  N     3.12753996 +1   3.77447660 +1   0.60271638 +1
  H     3.39639109 +1   1.25152585 +1  -1.17289032 +1
  H     5.98608056 +1   2.10052096 +1   0.80365850 +1
  H     6.10146316 +1   4.55700421 +1   1.49537463 +1
  H     3.78444859 +1   5.71513913 +1   1.27927432 +1
  H     3.64423305 +1   0.44989075 +1   0.39493326 +1
  H     1.45259365 +1   1.67003033 +1   1.22454888 +1
  H     1.30578031 +1  -0.40920254 +1  -0.91433120 +1
  O    -0.08892236 +1   2.84625278 +1  -0.23538149 +1
  H    -0.54327869 +1   3.50838089 +1  -0.81114060 +1