Accuracy

Tc(Cp)(CO)3 (KITDAS)   4933 Tc(Cp)(CO)3 (KITDAS)

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    #  Species Formula
  4923 Tc(V)N4O(-) (WACRUN) (Geo)C12H12N4OTc
  4924 Tc(V)N4O(-) (WACRUN)C12H12N4OTc
  4925 Tc(III)N4O2(-) (BEWRIE) (Geo)C4H16N4O2Tc
  4926 Tc(III)N4O2(-) (BEWRIE)C4H16N4O2Tc
  4927 Tc(V)N4O2(+) (NIPRIN) (Geo)C6H20N4O2Tc
  4928 Tc(V)N4O2(+) (NIPRIN)C6H20N4O2Tc
  4929 Methyl technetium(VII) trioxide (Geo)CH3O3Tc
  4930 Tc(Cp)(CO)3C8H5O3Tc
  4931 Tc(Cp)(CO)3 (Geo)C8H5O3Tc
  4932 Tc(Cp)(CO)3 (KITDAS) (Geo)C13H15O3Tc
  4933 Tc(Cp)(CO)3 (KITDAS) C13H15O3Tc
  4934 Pertechnetate anionO4Tc
  4935 Tc(VII)O4(-) (AMOGIS) (Geo)O4Tc
  4936 Tc(VII)O4(-) (AMOGIS)O4Tc
  4937 Pertechnetate anion (Geo)O4Tc
  4938 Technetium pentacarbonyl, anion (Geo)C5O5Tc
  4939 Technetium pentacarbonyl, anionC5O5Tc
  4940 Tc(II)(H2O)6 6AgH12O6Tc
  4941 Tc(II)(H2O)6H12O6Tc
  4942 Tc(II)(H2O)6 (Geo)H12O6Tc
  4943 Technetium hexacarbonyl, cation (Geo)C6O6Tc


ΔHf: -121.9 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 PULAY PM7
Tc(Cp)(CO)3 (KITDAS)
 H=-121.9 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  C     1.96673148 +1    0.0000000 +0    0.0000000 +0     1     0     0
  C     1.96686412 +1   95.0932622 +1    0.0000000 +0     1     2     0
  C     2.26203537 +1  122.1288499 +1   93.5885993 +1     1     2     3
  C     1.96732119 +1   95.1500609 +1  171.4893776 +1     1     2     4
  O     1.14705854 +1  137.9144570 +1 -179.4826637 +1     5     2     1
  C     2.25330105 +1   95.3834064 +1 -110.7912626 +1     1     2     5
  C     1.43775759 +1   71.3377930 +1   40.5865397 +1     4     1     2
  C     1.45254245 +1   70.7371034 +1  117.9409507 +1     4     1     8
  C     1.44713386 +1  107.5429760 +1  -63.3812222 +1     9     4     1
  C     1.47747962 +1  127.5452170 +1   34.5848534 +1     7     1     2
  C     1.47798255 +1  126.2752344 +1 -123.1604273 +1     8     4     1
  C     1.47842658 +1  127.2485974 +1  120.4650028 +1     4     1     9
  C     1.47729201 +1  125.7899300 +1 -172.8164607 +1     9     4    10
  C     1.47869148 +1  125.6998086 +1 -174.0702716 +1    10     9     4
  H     1.09860225 +1  112.6824818 +1   63.9977792 +1    11     7     1
  H     1.09855471 +1  112.6850878 +1 -121.8306701 +1    11     7    16
  H     1.10268981 +1  110.3292135 +1 -119.0653917 +1    11     7    17
  H     1.09868316 +1  112.6638850 +1   26.2512582 +1    12     8     4
  H     1.10286314 +1  110.2246535 +1 -118.9361178 +1    12     8    19
  H     1.09856077 +1  112.8132454 +1 -119.0088807 +1    12     8    20
  H     1.09864750 +1  112.8450669 +1   60.4662492 +1    13     4     1
  H     1.09878964 +1  112.7233695 +1 -122.1328686 +1    13     4    22
  H     1.10299169 +1  110.1344334 +1 -118.8186003 +1    13     4    23
  H     1.09858541 +1  112.7153076 +1  -39.4284128 +1    14     9     4
  H     1.09873501 +1  112.5625344 +1 -121.4434486 +1    14     9    25
  H     1.10232898 +1  110.4660281 +1 -119.1849552 +1    14     9    26
  H     1.09878214 +1  112.7921059 +1 -153.6974829 +1    15    10     9
  H     1.10297143 +1  110.0670062 +1 -118.9120447 +1    15    10    28
  H     1.09874711 +1  112.8418959 +1 -118.9093938 +1    15    10    29
  O     1.14733889 +1  137.8557044 +1  179.5899694 +1     2     3     1
  O     1.14735026 +1  137.6901874 +1  179.6398103 +1     3     2     1