Accuracy

ni2(cp)2(co)2r   3608 Ni2(Cp)2(CO)2 (Geo)

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    #  Species Formula
  3598 cis (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3599 cis (Me2S)2NiCl2C4H12S2Cl2Ni
  3600 trans (Me2S)2NiCl2 (Geo)C4H12S2Cl2Ni
  3601 trans (Me2S)2NiCl2C4H12S2Cl2Ni
  3602 Ni 2S and 2Cl (Geo)C7H16S2Cl2Ni
  3603 Ni(II)Cl3.H2OH2OCl3Ni
  3604 Ni(II)Cl3.H2O (Geo)H2OCl3Ni
  3605 Nickel(II) tetrachloride D4h (Geo)Cl4Ni
  3606 Nickel(II) tetrachloride D4hCl4Ni
  3607 Ni2(Cp)2(CO)2C12H10O2Ni2
  3608 Ni2(Cp)2(CO)2 (Geo) C12H10O2Ni2
  3609 Ni3(Cp)3(CO)3 (Geo)C17H15O2Ni3
  3610 Copper (+)Cu
  3611 Copper, atomCu
  3612 Copper HydrideHCu
  3613 Cu-CH3 (Geo)CH3Cu
  3614 Cu(+) - NH3 (Geo)H3NCu
  3615 Cu(+) - CH2NH (Geo)CH3NCu
  3616 Cu(+) - CH3NH2 (Geo)CH5NCu
  3617 Cu(II)(NH3)4 (Geo)H12N4Cu
  3618 Cu(II)N4(2+) (ABUCUP) (Geo)C8H24N4Cu


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 PULAY UHF PM7
Ni2(Cp)2(CO)2
 <Ni-Ni> GR=PW91D
 Ni     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Ni     2.43300000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96810590 +1   51.7559138 +1    0.0000000 +0     2     1     0
  O     1.14883107 +1  140.9640399 +1  179.6824883 +1     3     2     1
  C     2.13858178 +1  144.6619191 +1  -82.0355010 +1     1     2     3
  C     1.44150651 +1   70.1662759 +1 -120.8029782 +1     5     1     2
  C     1.96419586 +1   51.7416836 +1  179.1954158 +1     1     2     3
  C     1.44964131 +1  107.9243835 +1  -60.5502209 +1     6     5     1
  C     1.43845279 +1  108.0166951 +1    0.2190987 +1     8     6     5
  C     1.44340232 +1   70.2165271 +1  120.4741385 +1     5     1     2
  O     1.14887643 +1  140.6118934 +1 -179.8169694 +1     7     1     2
  H     1.07595094 +1  130.7674199 +1   -0.1955161 +1     5     1     2
  H     1.07566949 +1  125.8636690 +1 -172.7383269 +1     9     8     6
  H     1.07515653 +1  125.8426552 +1  128.1225631 +1     6     5     1
  H     1.07548553 +1  125.6027479 +1 -172.0807492 +1     8     6     5
  C     2.13780197 +1  144.8773649 +1   53.3609272 +1     2     1     3
  C     1.43749410 +1   70.4635834 +1  119.7300553 +1    16     2     1
  C     1.44881149 +1  108.0419858 +1   60.1986808 +1    17    16     2
  C     1.44222749 +1  107.9395162 +1    0.2267944 +1    18    17    16
  C     1.44983066 +1   69.9897803 +1 -121.6678117 +1    16     2     1
  H     1.07562836 +1  131.1381253 +1   -1.4210525 +1    16     2     1
  H     1.07596441 +1  125.7798731 +1  172.9162110 +1    19    18    17
  H     1.07555366 +1  125.9186643 +1 -127.1327363 +1    17    16     2
  H     1.07507109 +1  125.6043192 +1  171.4520878 +1    18    17    16
  H     1.07512921 +1  125.6260498 +1  128.0910263 +1    20    16     2
  H     1.07512265 +1  125.7682603 +1 -128.3241286 +1    10     5     1