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

ni2(cp)2(co)2   3608 Ni2(Cp)2(CO)2

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    #  Species Formula
  3598 Ni 2O and 2Cl (Geo)C3H8O2Cl2Ni
  3599 cis (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3600 cis (Me2S)2NiCl2C4H12S2Cl2Ni
  3601 trans (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3602 trans (Me2S)2NiCl2C4H12S2Cl2Ni
  3603 Ni 2S and 2Cl (Geo)C7H16S2Cl2Ni
  3604 Ni(II)Cl3.H2OH2OCl3Ni
  3605 Ni(II)Cl3.H2O (Geo)H2OCl3Ni
  3606 Nickel(II) tetrachloride D4h (Geo)Cl4Ni
  3607 Nickel(II) tetrachloride D4hCl4Ni
  3608 Ni2(Cp)2(CO)2 C12H10O2Ni2
  3609 Ni2(Cp)2(CO)2 (Geo)C12H10O2Ni2
  3610 Ni3(Cp)3(CO)3 (Geo)C17H15O2Ni3
  3611 Copper (+)Cu
  3612 Copper, atomCu
  3613 Copper HydrideHCu
  3614 Cu-CH3 (Geo)CH3Cu
  3615 Cu(+) - NH3 (Geo)H3NCu
  3616 Cu(+) - CH2NH (Geo)CH3NCu
  3617 Cu(+) - CH3NH2 (Geo)CH5NCu
  3618 Cu(II)(NH3)4 (Geo)H12N4Cu


ΔHf: -27.0 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.
  
 SHIFT=80 UHF PULAY PM7
Ni2(Cp)2(CO)2
 H=-27.0 HR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ni     2.54910099 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.97858043 +1   50.0247008 +1    0.0000000 +0     2     1     0
  O     1.14816352 +1  140.1711097 +1  179.8897807 +1     3     2     1
  C     2.13534296 +1  145.3249084 +1  -83.5500761 +1     1     2     3
  C     1.44146143 +1   70.2376651 +1 -120.8249308 +1     5     1     2
  C     1.97889051 +1   50.0343463 +1 -179.9796309 +1     1     2     3
  C     1.44995557 +1  107.9308093 +1  -60.4996851 +1     6     5     1
  C     1.43841995 +1  108.0272381 +1    0.1874044 +1     8     6     5
  C     1.44455196 +1   70.0436606 +1  120.3753792 +1     5     1     2
  O     1.14826202 +1  140.1975491 +1 -179.9681609 +1     7     1     2
  H     1.07593994 +1  130.7687421 +1   -0.0636843 +1     5     1     2
  H     1.07559516 +1  125.8805059 +1 -172.6179798 +1     9     8     6
  H     1.07511042 +1  125.8493929 +1  128.1294691 +1     6     5     1
  H     1.07531440 +1  125.5933950 +1 -172.1964658 +1     8     6     5
  C     2.13607887 +1  144.9324935 +1   54.0168446 +1     2     1     3
  C     1.43809235 +1   70.4123409 +1  118.4075919 +1    16     2     1
  C     1.44922837 +1  108.0438608 +1   60.0469446 +1    17    16     2
  C     1.44358856 +1  107.9272631 +1    0.3429306 +1    18    17    16
  C     1.45012899 +1   69.9509068 +1 -122.9339920 +1    16     2     1
  H     1.07551085 +1  131.2830947 +1   -2.7857643 +1    16     2     1
  H     1.07589050 +1  125.7348686 +1  172.8299871 +1    19    18    17
  H     1.07550482 +1  125.8980708 +1 -127.2614712 +1    17    16     2
  H     1.07503948 +1  125.6443525 +1  171.4109486 +1    18    17    16
  H     1.07508351 +1  125.6359484 +1  128.0813646 +1    20    16     2
  H     1.07503213 +1  125.7919253 +1 -128.3580553 +1    10     5     1