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

Ni(II)C4N (VAXSUI)   3535 Ni(II)C4N (VAXSUI)

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    #  Species Formula
  3525 trans-Ni(II)(OH)2.(H2O)2H6O4Ni
  3526 trans-Ni(II)(OH)2.(H2O)2 (Geo)H6O4Ni
  3527 Ni(II)(OH).(H2O)3H7O4Ni
  3528 Ni(II)(H2O)4H8O4Ni
  3529 Ni(II)(H2O)4 (Geo)H8O4Ni
  3530 Ni(CO)4C4O4Ni
  3531 Ni(CO)4 (Geo)C4O4Ni
  3532 Ni(CO)3NOC3NO4Ni
  3533 Ni(CO)3NO (Geo)C3NO4Ni
  3534 Ni(II)C4N (VAXSUI) (Geo)C13H17NO4Ni
  3535 Ni(II)C4N (VAXSUI) C13H17NO4Ni
  3536 Ni(II)(DMG) (NIMGLO10) (Geo)C8H14N4O4Ni
  3537 Ni(II)(DMG) (NIMGLO10)C8H14N4O4Ni
  3538 Ni(II)(H2O)6H12O6Ni
  3539 Ni(II)(H2O)6 (Geo)H12O6Ni
  3540 Ni(II)O6(2+) (JERNID) (Geo)H12O6Ni
  3541 Ni(II)O6(2+) (JERNID)H12O6Ni
  3542 Ni(II)O6 (AQACNI) (Geo)C10H18O6Ni
  3543 Nickel EDTAC10H12N2O8Ni
  3544 Nickel(I) fluorideFNi
  3545 Nickel(I) fluoride (Geo)FNi


ΔHf: -142.3 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.
  
 UHF PM7
Ni(II)C4N (VAXSUI)
 H=-142.3 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     1.85304192 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     2.11857077 +1  135.4078918 +1    0.0000000 +0     1     2     0
  C     2.08784970 +1   98.3147181 +1 -170.9984241 +1     1     2     3
  O     2.43642491 +1  100.4006416 +1  -76.5134859 +1     4     1     2
  O     2.24580398 +1   59.6600774 +1  103.0868782 +1     5     4     1
  C     2.47423052 +1   76.1228457 +1  -17.1145636 +1     3     1     2
  C     2.36513461 +1  170.8440568 +1   69.5275488 +1     7     3     1
  C     1.36773916 +1   72.2862910 +1  -94.2985105 +1     4     1     5
  C     1.20655701 +1   28.4585640 +1   -3.4345763 +1     5     4     6
  C     1.42281029 +1   88.6803281 +1  179.2525927 +1     6     5     4
  C     1.35517542 +1  120.6927414 +1   92.2537585 +1     2     1     3
  C     1.40457609 +1  122.0235703 +1 -179.9073874 +1    12     2     1
  C     1.39115025 +1  119.1549272 +1    0.0552255 +1    13    12     2
  C     1.39123673 +1  118.9838751 +1   -0.0332483 +1    14    13    12
  C     1.35538355 +1  120.6461208 +1 -179.8891739 +1     2     1    12
  H     1.10031304 +1  105.4702808 +1  151.8960261 +1     3     1     7
  H     1.10385846 +1  105.0539697 +1  120.8725578 +1     3     1    17
  H     2.20796455 +1   55.4772179 +1  -18.1184602 +1     7     3    17
  H     1.09546342 +1  134.3551519 +1    0.1897383 +1     8     7     3
  H     1.09528025 +1   93.2503752 +1 -124.4188103 +1     8     7    20
  H     1.09547177 +1   93.2051687 +1 -110.5609547 +1     8     7    21
  H     1.10402661 +1  122.4295225 +1   95.1502397 +1     9     4     1
  H     1.10005877 +1  122.6429438 +1  168.6481820 +1     9     4    23
  H     1.10998635 +1  102.8589012 +1 -122.0948133 +1     4     1     9
  H     1.09498296 +1  110.3290959 +1   60.5737539 +1    11     6     5
  H     1.09600124 +1  102.9018758 +1  118.9102560 +1    11     6    26
  H     1.09536249 +1  110.0566878 +1  119.1356650 +1    11     6    27
  H     1.10089030 +1  117.8578320 +1  179.8494543 +1    12     2    13
  H     1.08675832 +1  119.5833112 +1 -179.8018027 +1    13    12    14
  H     1.08906418 +1  120.5191781 +1 -179.9886679 +1    14    13    15
  H     1.08678156 +1  121.2396768 +1  179.8165386 +1    15    14    13
  H     1.10074131 +1  117.9034872 +1   -0.2232377 +1    16     2     1
  O     1.20634196 +1  100.4452402 +1  168.7609338 +1     7     3    19
  O     1.36681915 +1  138.0797430 +1 -177.6076575 +1     7     3    34
  C     1.10992950 +1   37.5677165 +1   -5.0050424 +1    19     7     3