PM7 Accuracy

histidine   1301 Histidine

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    #  Species Formula
  1291 m-NitroanilineC6H6N2O2
  1292 p-NitroanilineC6H6N2O2
  1293 LysineC6H14N2O2
  1294 IsophthalamideC8H8N2O2
  1295 TeraphthalamideC8H8N2O2
  1296 N,N-Dimethyl-m-nitroanilineC8H10N2O2
  1297 N,N-Dimethyl-p-nitroanilineC8H10N2O2
  1298 TryptophanC11H12N2O2
  1299 Be(II)N2O2 (XEFSEG) (Geo)H16BeC22N2O2
  1300 Imidodicarbonic diamideC2H5N3O2
  1301 Histidine C6H9N3O2
  1302 ArgenineC6H14N4O2
  1303 Ozone (Geo)O3
  1304 OzoneO3
  1305 LiOH.2H2OH5LiO3
  1306 LiOH.2H2O (Geo)H5LiO3
  1307 Li(+)(H2O)3H6LiO3
  1308 Li(+)(H2O)3 (Geo)H6LiO3
  1309 Be3O3Be3O3
  1310 Boric acid, B(OH)3 (Geo)H3BO3
  1311 TrihydroxyboraneH3BO3


DHf: -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