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

co2(co)8r   3507 Co2(CO)8 (Geo)

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    #  Species Formula
  3497 CoCl2Cl2Co
  3498 Co(II)S2N2 (COTUCL11) (Geo)C2H8N4S2Cl2Co
  3499 Co(II)S2N2 (COTUCL11)C2H8N4S2Cl2Co
  3500 CoCl3Cl3Co
  3501 Co(III)N3Cl3 (AMPRCO) (Geo)C6H17N3Cl3Co
  3502 Co(III)N3Cl3 (AMPRCO)C6H17N3Cl3Co
  3503 Co(III)SN2Cl3 (CATBAA) (Geo)C4H12N2SCl3Co
  3504 Co(III)SN2Cl3 (CATBAA)C4H12N2SCl3Co
  3505 Co(II)Cl4(2-) (DMDPCO) (Geo)Cl4Co
  3506 Co2(CO)8C8O8Co2
  3507 Co2(CO)8 (Geo) C8O8Co2
  3508 Cobalt dichloride, dimerCl4Co2
  3509 Nickel, cationNi
  3510 Nickel, atomNi
  3511 Ni(II)(NH3)4H12N4Ni
  3512 Ni(II)(NH3)4 (Geo)H12N4Ni
  3513 Ni(II)(CN)4C4N4Ni
  3514 Ni(II)(CN)4 (Geo)C4N4Ni
  3515 Pentacyanonickelate(II) ion (Geo)C5N5Ni
  3516 Pentacyanonickelate(II) ionC5N5Ni
  3517 Ni(II)(NH3)6H18N6Ni


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.
  
 RELSCF=100 PULAY SHIFT PM7
Co2(CO)8
 <Co-Co> GR=PW91D GWT=2
 Co     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Co     2.47008000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.54928871 +1  125.3924940 +1    0.0000000 +0     1     2     0
  C     1.83633386 +1   47.7223949 +1  -60.3586826 +1     1     2     3
  C     1.83654412 +1   47.7297692 +1  -60.2889098 +1     2     1     3
  O     1.16830048 +1  151.0404039 +1 -179.7963176 +1     3     2     1
  O     1.20081633 +1  137.6661164 +1 -179.0342179 +1     4     1     2
  O     1.20071651 +1  137.6613753 +1 -178.8752909 +1     5     2     1
  C     1.53563491 +1  111.2407459 +1  -67.9598351 +1     1     2     4
  C     1.53488102 +1  110.9799949 +1 -103.1939293 +1     1     2     9
  O     1.17386132 +1  137.8018564 +1  179.6295992 +1     9     2     1
  O     1.17399494 +1  137.4680833 +1 -179.5683284 +1    10     2     1
  C     1.54931406 +1  125.3591953 +1   60.3346167 +1     2     1     5
  C     1.53496986 +1  111.0866035 +1  128.4499642 +1     2     1    13
  C     1.53535053 +1  111.1041576 +1  103.2079688 +1     2     1    14
  O     1.16831699 +1  150.9669754 +1 -179.8183004 +1    13     1     2
  O     1.17403868 +1  137.6031932 +1 -179.4636132 +1    14     1     2
  O     1.17392215 +1  137.5668539 +1  179.7232523 +1    15     1     2