Accuracy

mn(acac)3   3266 Mn(acac)3

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    #  Species Formula
  3256 Mn(CO)5H (Geo)HC5O5Mn
  3257 Mn(CO)5CH3C6H3O5Mn
  3258 Mn(CO)5(C6H5)C11H5O5Mn
  3259 Mn(CO)5(C6H5CH2)C12H7O5Mn
  3260 Mn(II)(H2O)6H12O6Mn
  3261 Mn(H2O)6, 2+ion (Geo)H12O6Mn
  3262 Manganese hexacarbonyl, cationC6O6Mn
  3263 Manganese hexacarbonyl, cation (Geo)C6O6Mn
  3264 Mn(CO)5COCH3C7H3O6Mn
  3265 Mn(CO)5(C6H5CO)C12H5O6Mn
  3266 Mn(acac)3 C15H21O6Mn
  3267 Mn(II)O4N2 (XOYHAU) (Geo)C12H12N2O6Mn
  3268 Mn(III)EDTA(-) (EDTMNK01) (Geo)C10H12N2O8Mn
  3269 Mn(III)EDTA(-) (EDTMNK01)C10H12N2O8Mn
  3270 Mn(III)O6(-) (KAMMND) (Geo)C6H8O10Mn
  3271 Mn(III)O6(-) (KAMMND)C6H8O10Mn
  3272 Manganese(I) fluorideFMn
  3273 Manganese(I) fluoride (Geo)FMn
  3274 Manganese(IV) oxide difluoride (Geo)OF2Mn
  3275 Mn(CO)5C (CDFVMN) (Geo)HC7O5F2Mn
  3276 Mn(CO)5C (CDFVMN)HC7O5F2Mn


ΔHf: -285.2 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 QUINTET RELSCF=50 PM7
Mn(acac)3
 H=-285.2 HR=PW91D
 Mn     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  O     1.87564313 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.01199409 +1  101.1340141 +1    0.0000000 +0     1     2     0
  O     1.89252346 +1  170.6916635 +1  114.6049394 +1     1     2     3
  O     1.89186118 +1   84.9122708 +1  -82.2489707 +1     1     2     3
  O     2.01121297 +1   94.9321305 +1 -164.8854038 +1     1     2     3
  O     1.87599566 +1   86.6088665 +1   94.1701486 +1     1     2     3
  C     1.29465662 +1  116.7091303 +1   -5.5143776 +1     2     1     3
  C     1.51142429 +1  109.2874284 +1 -177.9747173 +1     8     2     1
  C     1.38398035 +1  131.5881203 +1    1.8928517 +1     8     2     1
  C     1.25397285 +1  118.0380957 +1    8.0560548 +1     3     1     2
  C     1.51030276 +1  114.4775260 +1  174.0925901 +1    11     3     1
  C     1.28147075 +1  116.3832404 +1    1.7572836 +1     4     1     5
  C     1.50789253 +1  111.0851465 +1  177.8918857 +1    13     4     1
  C     1.39591785 +1  129.5166835 +1   -3.0256806 +1    13     4     1
  C     1.28156025 +1  116.3856729 +1 -176.4899295 +1     5     1     2
  C     1.50777122 +1  111.1001496 +1  178.2532298 +1    16     5     1
  C     1.25397074 +1  118.1233742 +1  -81.5709051 +1     6     1     2
  C     1.51035362 +1  114.4746120 +1  175.2818506 +1    18     6     1
  C     1.41302480 +1  127.0606989 +1   -5.6522638 +1    18     6     1
  C     1.29445487 +1  116.7861772 +1   91.0151266 +1     7     1     2
  C     1.51139728 +1  109.3088349 +1 -179.2769650 +1    21     7     1
  H     1.10095313 +1  111.3699707 +1   -1.2845378 +1     9     8     2
  H     1.09724202 +1  110.7543751 +1 -121.0824689 +1     9     8     2
  H     1.09698708 +1  110.7521116 +1  118.6296569 +1     9     8     2
  H     1.08539731 +1  117.9875938 +1 -178.6373259 +1    10     8     2
  H     1.09943374 +1  111.1093432 +1    0.1842612 +1    12    11     3
  H     1.09704146 +1  110.6799470 +1 -119.4846101 +1    12    11     3
  H     1.09620901 +1  110.9862406 +1  120.3410319 +1    12    11     3
  H     1.10107201 +1  111.3806698 +1   -0.9081201 +1    14    13     4
  H     1.09798673 +1  110.7172546 +1 -120.6225428 +1    14    13     4
  H     1.09738476 +1  110.8624153 +1  119.1471089 +1    14    13     4
  H     1.08542089 +1  117.9417588 +1 -178.5262293 +1    15    13     4
  H     1.10115253 +1  111.3929643 +1    0.5962302 +1    17    16     5
  H     1.09814144 +1  110.6381852 +1 -119.0363056 +1    17    16     5
  H     1.09731562 +1  110.9339505 +1  120.7404846 +1    17    16     5
  H     1.09943194 +1  111.1192476 +1   -0.7158045 +1    19    18     6
  H     1.09691797 +1  110.7460504 +1 -120.4679990 +1    19    18     6
  H     1.09621226 +1  110.9210608 +1  119.3694747 +1    19    18     6
  H     1.08537402 +1  117.0744479 +1 -178.0059411 +1    20    18     6
  H     1.10093916 +1  111.3657479 +1   -0.0078399 +1    22    21     7
  H     1.09727795 +1  110.6936734 +1 -119.7092705 +1    22    21     7
  H     1.09685199 +1  110.8300345 +1  120.0048301 +1    22    21     7