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

li(i)n3i (jeprur)   5843 Li(I)N3I (JEPRUR)

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    #  Species Formula
  5833 IodocyclohexaneC6H11I
  5834 Benzyl iodideC7H7I
  5835 m-IodotolueneC7H7I
  5836 o-IodotolueneC7H7I
  5837 ortho IodotolueneC7H7I
  5838 p-IodotolueneC7H7I
  5839 1-IodonaphthaleneC10H7I
  5840 2-IodonaphthaleneC10H7I
  5841 Cyanogen iodideCNI
  5842 Li(I)N3I (JEPRUR) (Geo)H15LiC15N3I
  5843 Li(I)N3I (JEPRUR) H15LiC15N3I
  5844 Iodine oxideOI
  5845 Acetyl iodideC2H3OI
  5846 Iodomethyl methyl etherC2H5OI
  5847 1-Iodo-2-propanoneC3H5OI
  5848 3-Iodo-2-butanoneC4H7OI
  5849 Benzoyl iodideC7H5OI
  5850 Nitrosyl iodideNOI
  5851 2-Iodobenzoic acidC7H5O2I
  5852 3-Iodobenzoic acidC7H5O2I
  5853 4-Iodobenzoic acidC7H5O2I


ΔHf: 21.2 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
Li(I)N3I (JEPRUR)
 H=21.2 HR=PW91D
  I     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Li     2.81100857 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.24724274 +1  107.0544738 +1    0.0000000 +0     2     1     0
  C     1.34722226 +1  117.3959680 +1   -0.2252826 +1     3     2     1
  C     1.40258866 +1  122.3453077 +1 -179.2769141 +1     4     3     2
  C     1.39144954 +1  118.7797398 +1   -0.0028358 +1     5     4     3
  C     1.39519751 +1  119.1452994 +1   -0.0130208 +1     6     5     4
  C     1.34968646 +1  124.0563533 +1 -179.2891884 +1     3     2     4
  N     2.24543065 +1  107.1600412 +1  122.5595516 +1     2     1     3
  C     1.34716088 +1  117.3459598 +1   -0.0954819 +1     9     2     1
  C     1.40255553 +1  122.3510084 +1  179.1276720 +1    10     9     2
  C     1.39128745 +1  118.7731442 +1    0.0365987 +1    11    10     9
  C     1.39509822 +1  119.1423622 +1   -0.0025728 +1    12    11    10
  C     1.34959984 +1  124.0957216 +1  179.0998394 +1     9     2    10
  N     2.24937904 +1  106.9370361 +1  120.0340594 +1     2     1     9
  C     1.34717318 +1  117.3464394 +1    0.4665975 +1    15     2     1
  C     1.40260497 +1  122.3544656 +1  179.6196502 +1    16    15     2
  C     1.39136736 +1  118.7797464 +1   -0.0037425 +1    17    16    15
  C     1.39522888 +1  119.1451476 +1    0.0077212 +1    18    17    16
  C     1.34963736 +1  124.1221397 +1  179.6098322 +1    15     2    16
  H     1.10413007 +1  117.1675853 +1 -179.9766549 +1     4     3     5
  H     1.08778280 +1  120.2331758 +1  179.9841955 +1     5     4     6
  H     1.08975295 +1  120.5553585 +1 -179.9978752 +1     6     5     7
  H     1.08506280 +1  120.7659653 +1 -179.9905742 +1     7     6     5
  H     1.09499699 +1  116.6445631 +1   -0.7547098 +1     8     3     2
  H     1.10417147 +1  117.1734556 +1  179.9895899 +1    10     9    11
  H     1.08776373 +1  120.2431542 +1 -179.9781142 +1    11    10    12
  H     1.08975660 +1  120.5538527 +1 -179.9755232 +1    12    11    13
  H     1.08505181 +1  120.7623536 +1 -179.9877926 +1    13    12    11
  H     1.09505518 +1  116.6371607 +1    0.9228182 +1    14     9     2
  H     1.10414903 +1  117.1736042 +1  179.9756084 +1    16    15    17
  H     1.08774465 +1  120.2406294 +1 -179.9915840 +1    17    16    18
  H     1.08970727 +1  120.5519850 +1 -179.9966501 +1    18    17    19
  H     1.08500465 +1  120.7708337 +1 -179.9983981 +1    19    18    17
  H     1.09500959 +1  116.6402283 +1    0.4217470 +1    20    15     2