Accuracy

mn2(ac)4r   3304 Mn2(Ac)4 (Geo)

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    #  Species Formula
  3294 Manganese(I) chloride (Geo)ClMn
  3295 Mn(CO)5Cl (ZOSWEJ) (Geo)C5O5ClMn
  3296 Mn(CO)5ClC5O5ClMn
  3297 Mn(CO)3ClS2 (GEQLUJ) (Geo)C7H10O3S2ClMn
  3298 Mn(CO)3ClS2 (GEQLUJ)C7H10O3S2ClMn
  3299 Manganese(IV) oxide dichloride (Geo)OCl2Mn
  3300 Mn(II)Cl2N4 (MUPYUR) (Geo)C12H12N4O2Cl2Mn
  3301 Mn(II)(H2O)4Cl2(trans)H8O4Cl2Mn
  3302 Mn(II)(H2O)4Cl2(trans) (Geo)H8O4Cl2Mn
  3303 Mn2(Ac)4C8H12O8Mn2
  3304 Mn2(Ac)4 (Geo) C8H12O8Mn2
  3305 Mn2(CO)9C9O9Mn2
  3306 Mn2(CO)10C10O10Mn2
  3307 Mn2(CO)10 (Geo)C10O10Mn2
  3308 Mn2(CO)10C2 (JIPVOT) (Geo)C12O10Mn2
  3309 Mn2(CO)8(CF2)2 (DOFPET) (Geo)C10O8F4Mn2
  3310 Mn(II)2Cl6O4(=) (IPRAMN01) (Geo)H8O4Cl6Mn2
  3311 Iron(+) 6D(g) 4s(1)3d(6)Fe
  3312 Iron, cationFe
  3313 Iron, 3F(g) 3d(7)4s(1)Fe
  3314 Iron, atomFe


REF: Protein Data Bank, Research Collaboratory for Structural Bioinformatics, The San Diego Supercomputer Center, San Diego, CA, 2001.
  
 QUINTET UHF RELSCF=10 PM7
Mn2(Ac)4
 <Mn-Mn> GR=PDB GWT=2
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
 Mn     3.31462800 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     5.19246691 +1    0.2880257 +1    0.0000000 +0     0     0     0
  O     4.18031013 +1   -1.5571079 +1    0.6681406 +1     0     0     0
  C     1.34970161 +1    3.1360403 +1    0.4020793 +1     0     0     0
  C     1.78797565 +1    1.7376292 +1    0.1023741 +1     0     0     0
  O     2.61199591 +1    1.5299614 +1   -0.8888358 +1     0     0     0
  O     1.60645707 +1    0.7142283 +1    0.9226950 +1     0     0     0
  C    -3.34043416 +1   -0.5439245 +1    1.5190133 +1     0     0     0
  C    -2.03117156 +1   -0.2720384 +1    0.8701980 +1     0     0     0
  O    -1.10140652 +1    0.4264709 +1    1.4716300 +1     0     0     0
  O    -1.75347714 +1   -0.6868749 +1   -0.3274233 +1     0     0     0
  C     1.64131620 +1   -1.2951564 +1   -3.0911468 +1     0     0     0
  C     1.17379685 +1   -0.6197545 +1   -1.8510650 +1     0     0     0
  O     1.54796720 +1   -1.0107637 +1   -0.6377671 +1     0     0     0
  O     0.29402084 +1    0.3234871 +1   -1.8668922 +1     0     0     0
  H     7.31259026 +1   -0.6950303 +1    1.2199554 +1     0     0     0
  H     7.07603465 +1   -1.9930340 +1    0.0304768 +1     0     0     0
  H     6.51513275 +1   -2.2206988 +1    1.7015223 +1     0     0     0
  H     2.23060638 +1    3.7943007 +1    0.5015467 +1     0     0     0
  H     0.73449967 +1    3.5431613 +1   -0.4184694 +1     0     0     0
  H     0.76419906 +1    3.2006353 +1    1.3333206 +1     0     0     0
  H    -3.51677365 +1   -1.6297833 +1    1.6024431 +1     0     0     0
  H    -3.39241298 +1   -0.1127580 +1    2.5310385 +1     0     0     0
  H    -4.16903531 +1   -0.1254816 +1    0.9246325 +1     0     0     0
  H     2.30611785 +1   -0.6309407 +1   -3.6707964 +1     0     0     0
  H     2.19982392 +1   -2.2191834 +1   -2.8684609 +1     0     0     0
  H     0.78787271 +1   -1.5542793 +1   -3.7406705 +1     0     0     0
  C     6.61251347 +1   -1.4804990 +1    0.8905379 +1     0     0     0
  C     5.29535172 +1   -0.9086213 +1    0.5143139 +1     0     0     0