Accuracy

lysine   1290 Lysine

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    #  Species Formula
  1280 OxalamideC2H4N2O2
  1281 HCONH2-HCONH2 (Geo)C2H6N2O2
  1282 N-NitrodimethylamineC2H6N2O2
  1283 Acetyl-ureaC3H6N2O2
  1284 PropanediamideC3H6N2O2
  1285 Pyrazine-1,4-dioxideC4H4N2O2
  1286 UracilC4H4N2O2
  1287 ThymineC5H6N2O2
  1288 m-NitroanilineC6H6N2O2
  1289 p-NitroanilineC6H6N2O2
  1290 Lysine C6H14N2O2
  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 HistidineC6H9N3O2
  1299 ArgenineC6H14N4O2
  1300 Ozone (Geo)O3


ΔHf: -102.5 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
Lysine
 HR=PW91D H=-102.5
  H    -0.07647499 +1  -0.04395370 +1   0.03752638 +1
  N     0.08636901 +1   0.20784713 +1   0.99986136 +1
  C     0.61250670 +1   1.56949513 +1   1.14670352 +1
  C     1.99045126 +1   1.69575071 +1   0.50239385 +1
  O     2.81416139 +1   0.83316116 +1   0.35554717 +1
  C     0.73993911 +1   1.91052179 +1   2.64462961 +1
  C     0.93610901 +1   3.41420297 +1   2.85442493 +1
  C     1.09568841 +1   3.73218853 +1   4.34354221 +1
  C     1.26894955 +1   5.25120874 +1   4.54633633 +1
  N     1.39767591 +1   5.65002544 +1   5.95919543 +1
  H     0.68450555 +1  -0.48592423 +1   1.42565738 +1
  H    -0.10342216 +1   2.28186293 +1   0.65157487 +1
  H     0.57920308 +1   5.41461272 +1   6.49475578 +1
  H     2.20173160 +1   5.23352763 +1   6.39815513 +1
  H     2.17072250 +1   5.61227866 +1   4.00370519 +1
  H     0.40434564 +1   5.80011897 +1   4.11220890 +1
  H     0.21593607 +1   3.37184380 +1   4.90728288 +1
  H     1.96677761 +1   3.19288084 +1   4.75874330 +1
  H     1.82238767 +1   3.77181441 +1   2.29194930 +1
  H     0.07544893 +1   3.97221828 +1   2.43638958 +1
  H    -0.18237080 +1   1.56957660 +1   3.16285153 +1
  H     1.56674539 +1   1.33838952 +1   3.10615590 +1
  O     2.20149803 +1   2.95752427 +1   0.05729090 +1
  H     3.08229604 +1   3.09367235 +1  -0.37086485 +1