PM7 Accuracy

tryptophan   1298 Tryptophan

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    #  Species Formula
  1288 Pyrazine-1,4-dioxideC4H4N2O2
  1289 UracilC4H4N2O2
  1290 ThymineC5H6N2O2
  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 Tryptophan C11H12N2O2
  1299 Be(II)N2O2 (XEFSEG) (Geo)H16BeC22N2O2
  1300 Imidodicarbonic diamideC2H5N3O2
  1301 HistidineC6H9N3O2
  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


DHf: -51.6 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
Tryptophan
 HR=PW91D H=-51.6
  C     0.06521951  1  -0.06968437  1   0.14885985  1
  C     1.46277686  1  -0.08383301  1   0.08097419  1
  C     2.17036737  1   1.15793012  1   0.00943047  1
  C     1.50671236  1   2.39281526  1  -0.00246176  1
  C     0.12702494  1   2.36601752  1   0.06226455  1
  C    -0.58615635  1   1.14926147  1   0.13944848  1
  N     3.53424813  1   0.87185356  1  -0.04148605  1
  C     2.45391602  1  -1.12617225  1   0.07156042  1
  C     3.69654666  1  -0.51547846  1  -0.00239259  1
  C     2.18238836  1  -2.57365104  1   0.14495916  1
  C     2.25273825  1  -3.06881751  1   1.61231113  1
  C     1.07425317  1  -2.47480823  1   2.36840894  1
  O    -0.09454757  1  -2.68783004  1   2.18297906  1
  O     1.50335969  1  -1.62111293  1   3.32477973  1
  H    -0.48758961  1  -1.00685649  1   0.21775660  1
  H     2.05736833  1   3.32412267  1  -0.06005166  1
  H    -0.43331841  1   3.30043262  1   0.05483308  1
  H    -1.67244012  1   1.18344699  1   0.19251684  1
  H     0.76986662  1  -1.18818637  1   3.82880970  1
  N     2.13528283  1  -4.52604000  1   1.76235826  1
  H     3.21954045  1  -2.74051610  1   2.08359007  1
  H     2.89377910  1  -5.01711784  1   1.32139985  1
  H     1.25457552  1  -4.88295394  1   1.42073466  1
  H     4.26450333  1   1.54122873  1  -0.08310487  1
  H     4.67314186  1  -0.96045470  1  -0.03031481  1
  H     2.90637709  1  -3.14360767  1  -0.47283999  1
  H     1.18185435  1  -2.80477803  1  -0.28484218  1