PM7 Accuracy Date:Mon Feb 11 04:20:05 2019

pro-pro   1358 PRO-PRO

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    #  Species Formula
  1348 TyrosineC9H11NO3
  1349 Dinitrogen trioxideN2O3
  1350 Dinitrogen trioxide (Geo)N2O3
  1351 Barbituric acidC4H4N2O3
  1352 AsparagineC4H8N2O3
  1353 GLY-GLYC4H8N2O3
  1354 GlutamineC5H10N2O3
  1355 ALA-ALAC6H12N2O3
  1356 8-Hydroxy-5-nitroquinolineC9H6N2O3
  1357 Pro-pro (Geo)C10H16N2O3
  1358 PRO-PRO C10H16N2O3
  1359 Val-val (Geo)C10H20N2O3
  1360 VAL-VALC10H20N2O3
  1361 Ile-ile (Geo)C12H24N2O3
  1362 ILE-ILEC12H24N2O3
  1363 LEU-LEUC12H24N2O3
  1364 Naphthoquinone dye (Torsion angle) (Geo)C21H20N2O3
  1365 1,3,5-Triazine-2,4,6(1H,3H,5H)-trioneC3H3N3O3
  1366 1,3,5-Trimethyl-s-triazine-2,4,6-trioneC6H9N3O3
  1367 2,4,6-Trimethoxy-s-triazineC6H9N3O3
  1368 Li(+)(H2O)4H8LiO4


ΔHf: -131.4 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
PRO-PRO
 HR=PW91D H=-131.4
  C    -0.13845195 +1   0.07712497 +1  -0.01750725 +1
  C     1.32734635 +1   0.44369089 +1  -0.29449010 +1
  C     1.31221046 +1   1.97629603 +1  -0.46255086 +1
  C    -0.78820151 +1   1.37884345 +1   0.52044016 +1
  C    -1.08998527 +1   1.20506092 +1   2.00783591 +1
  N     0.15562474 +1   2.50532762 +1   0.30627763 +1
  O    -0.38786513 +1   1.67522622 +1   2.88242778 +1
  H     1.72137421 +1  -0.06797953 +1  -1.18396832 +1
  H     1.97255047 +1   0.14631521 +1   0.55102625 +1
  H    -0.21028108 +1  -0.75884206 +1   0.70110855 +1
  H    -0.64536957 +1  -0.25595191 +1  -0.93758620 +1
  H    -1.71950833 +1   1.63577701 +1  -0.04321951 +1
  H     2.25702252 +1   2.44621210 +1  -0.13632582 +1
  H     1.15440528 +1   2.25523596 +1  -1.52658497 +1
  C    -3.87068730 +1  -0.46472710 +1   3.79216702 +1
  C    -4.15137455 +1  -0.93837361 +1   2.35368913 +1
  C    -3.13342621 +1  -0.20226516 +1   1.45213318 +1
  C    -2.43937339 +1   0.10874523 +1   3.75639175 +1
  C    -1.45138292 +1  -0.99196650 +1   4.13249240 +1
  N    -2.23407428 +1   0.51970907 +1   2.36750651 +1
  O    -0.78458915 +1  -1.69076803 +1   3.42045838 +1
  H    -4.02830424 +1  -2.03205618 +1   2.26834829 +1
  H    -5.18727144 +1  -0.71707242 +1   2.05299152 +1
  H    -4.58804787 +1   0.31817898 +1   4.09777550 +1
  H    -3.97298678 +1  -1.27953679 +1   4.52779550 +1
  H    -2.29668722 +1   0.98722575 +1   4.44341976 +1
  H    -2.57021363 +1  -0.91978186 +1   0.81790809 +1
  H    -3.63481682 +1   0.52972188 +1   0.78347846 +1
  O    -1.43396553 +1  -1.13296393 +1   5.48178641 +1
  H     0.45529300 +1   2.89767175 +1   1.20411316 +1
  H    -0.78942712 +1  -1.81047665 +1   5.80393219 +1