Accuracy

Ta(IV)C2Cl2N2 (BPYCTA)   7309 Ta(IV)C2Cl2N2 (BPYCTA)

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    #  Species Formula
  7299 Tantalum(V) oxide trifluoride (Geo)OF3Ta
  7300 Tantalum(V) tetrafluoride, cation (Geo)F4Ta
  7301 Tantalum(V) tetrafluoride, cationF4Ta
  7302 Tantalum(V) hexafluoride, anion (Geo)F6Ta
  7303 Tantalum(V) hexafluoride, anionF6Ta
  7304 Ta(V)S8 (COKXEF10) (Geo)C15H30N3S8Ta
  7305 Ta(V)S8 (COKXEF10)C15H30N3S8Ta
  7306 Ta(V)S8(+) (MTCTAC10) (Geo)C12H24N4S8Ta
  7307 Ta(V)S8(+) (MTCTAC10)C12H24N4S8Ta
  7308 Ta(IV)C2Cl2N2 (BPYCTA) (Geo)C14H20N2ClTa
  7309 Ta(IV)C2Cl2N2 (BPYCTA) C14H20N2ClTa
  7310 Ta(Cp)C4Cl2 (CIWFOD10) (Geo)C9H11Cl2Ta
  7311 Ta(Cp)C4Cl2 (CIWFOD10)C9H11Cl2Ta
  7312 Ta(Cp)2Cl2 (KOKPIJ) (Geo)C10H10Cl2Ta
  7313 Ta(Cp)2Cl2 (KOKPIJ)C10H10Cl2Ta
  7314 Tantalum(III) trichloride (Geo)Cl3Ta
  7315 Tantalum(III) trichlorideCl3Ta
  7316 Ta(III)N3Cl3 (NAFSAO) (Geo)C15H15N3Cl3Ta
  7317 Tantalum(V) oxide trichlorideOCl3Ta
  7318 Tantalum(V) oxide trichloride (Geo)OCl3Ta
  7319 Ta(V)S3Cl3 (CIFMAF) (Geo)C14H14S3Cl3Ta


ΔHf: 82.3 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 PM7
Ta(IV)C2Cl2N2 (BPYCTA)
 H=82.3 HR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     5.41221865 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     4.54529680 +1   40.9534736 +1    0.0000000 +0     1     2     0
  C     2.09863167 +1  129.2434205 +1 -164.5500383 +1     1     2     3
 Cl     2.68512421 +1   89.1016239 +1 -159.9378181 +1     1     2     4
  C     1.35272842 +1   74.7684346 +1   17.0358612 +1     2     1     3
  C     2.11376612 +1   30.5675780 +1 -133.2383450 +1     1     2     5
  C     2.17614482 +1   78.5047772 +1 -158.1883495 +1     1     2     7
  C     1.35607300 +1   87.4003016 +1   24.1533772 +1     3     1     2
  C     1.39888830 +1  122.5008628 +1   82.2256206 +1     9     3     1
  C     1.39650658 +1  118.5530205 +1    0.6962105 +1    10     9     3
  C     1.38911306 +1  119.3175834 +1    0.1247815 +1    11    10     9
  C     1.40690878 +1  118.5399100 +1   -1.0100582 +1    12    11    10
  C     2.17946022 +1  121.5260555 +1 -132.8127841 +1     1     2     8
  H     2.06736006 +1  120.4581687 +1  148.2828638 +1     2     1     6
  H     2.52710999 +1   94.2594297 +1 -110.1528070 +1    15     2     1
  H     2.50732854 +1  118.5776109 +1    0.2651810 +1    16    15     2
  H     2.16419682 +1  148.0546319 +1  121.6285215 +1     6     2     1
  H     1.10424564 +1  110.0029302 +1   30.1798568 +1     4     1     2
  H     1.11656480 +1  103.1833995 +1  121.4766310 +1     4     1    19
  H     1.11724576 +1  102.7865590 +1  117.3072066 +1     4     1    20
  H     1.12055575 +1  103.6517598 +1  -10.1125414 +1     7     1     2
  H     1.12081312 +1  102.5541073 +1  115.3923433 +1     7     1    22
  H     1.10153274 +1  112.6429021 +1  122.2845033 +1     7     1    23
  H     1.10591318 +1  101.7697838 +1   99.1414983 +1     8     1     2
  H     1.12442279 +1   97.0243140 +1 -115.0385659 +1     8     1    25
  H     1.09918570 +1  120.4382958 +1 -119.8150940 +1     8     1    26
  H     1.08907019 +1  120.1685506 +1 -179.4705726 +1    10     9    11
  H     1.08894875 +1  120.2073406 +1 -179.3039940 +1    11    10    12
  H     1.08850520 +1  121.3713526 +1 -177.3355566 +1    12    11    13
  H     1.09644934 +1  121.3491077 +1 -177.5804829 +1    13    12    11
  H     1.12218349 +1   97.5944305 +1   -2.3339359 +1    14     1     2
  H     1.10556733 +1  101.4493069 +1 -115.3431201 +1    14     1    32
  H     1.09933346 +1  120.0349931 +1 -124.5476995 +1    14     1    33
  C     1.09576703 +1   35.9301417 +1    0.0929823 +1    15     2    16
  C     1.09104429 +1   34.3240142 +1    1.6523211 +1    18     6     2
  C     1.08472942 +1   59.4777930 +1   -0.1207697 +1    16    15    17
  C     1.08952408 +1   59.2768304 +1   -0.2739154 +1    17    16    15