Accuracy

Ta(V)S3Cl3 (CIFMAF)   7320 Ta(V)S3Cl3 (CIFMAF)

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    #  Species Formula
  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
  7320 Ta(V)S3Cl3 (CIFMAF) C14H14S3Cl3Ta
  7321 Tantalum(V) tetrachloride, cation (Geo)Cl4Ta
  7322 Tantalum(V) tetrachloride, cationCl4Ta
  7323 Ta(IV)Cl4N2 (LATVUX) (Geo)C10H10N2Cl4Ta
  7324 Ta(IV)Cl4N2 (LATVUX)C10H10N2Cl4Ta
  7325 Tantalum pentachloride (Geo)Cl5Ta
  7326 Tantalum(V) pentachlorideCl5Ta
  7327 Ta(V)Cl6(-) (EMUCOE) (Geo)Cl6Ta
  7328 Tantalum(III) tribromide (Geo)Br3Ta
  7329 Tantalum(III) tribromideBr3Ta
  7330 Tantalum(V) oxide tribromideOBr3Ta


ΔHf: -32.3 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.
  
 PULAY PM7
Ta(V)S3Cl3 (CIFMAF)
 H=-32.3 HR=PW91D
 Ta     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     7.68055695 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     8.73255999 +1   30.2124961 +1    0.0000000 +0     1     2     0
  S     2.25271167 +1   78.3552828 +1  152.9183987 +1     1     2     3
 Cl     2.33205408 +1   63.0482965 +1 -106.9181949 +1     1     2     4
 Cl     2.32964781 +1   62.8980821 +1 -146.1372620 +1     1     2     5
 Cl     2.33198903 +1  177.7366393 +1  -95.8026159 +1     1     2     6
  C     1.78091483 +1  134.5460062 +1  -79.7305971 +1     2     1     3
  C     1.39276432 +1  119.3937686 +1   -3.7580669 +1     8     2     1
  C     1.39423816 +1  119.4907792 +1 -179.7202470 +1     9     8     2
  C     1.39371085 +1  120.1026739 +1    0.0023529 +1    10     9     8
  C     1.39400619 +1  120.0817023 +1    0.2169346 +1    11    10     9
  C     1.39394288 +1  120.0678202 +1   -0.1800733 +1    12    11    10
  C     1.84231609 +1   87.5233227 +1  102.3566212 +1     2     1     8
  C     1.51595318 +1  111.9857310 +1  -62.3545337 +1    14     2     1
  C     1.78062214 +1  137.9834715 +1   39.0614333 +1     3     1     2
  C     1.39307320 +1  119.8578008 +1   61.5897082 +1    16     3     1
  C     1.39390338 +1  119.5290508 +1 -179.9835430 +1    17    16     3
  C     1.39400072 +1  120.0569443 +1   -0.1425735 +1    18    17    16
  C     1.39359669 +1  120.1035572 +1   -0.2679417 +1    19    18    17
  C     1.39275718 +1  119.4166248 +1  179.5310450 +1    16     3    17
  H     1.09095871 +1  121.0803643 +1  179.7514524 +1     9     8    10
  H     1.08845925 +1  119.8705118 +1 -179.9151621 +1    10     9    11
  H     1.08880942 +1  119.9588982 +1  179.9912802 +1    11    10    12
  H     1.08844537 +1  120.0507276 +1  179.9749037 +1    12    11    13
  H     1.09081844 +1  119.3979443 +1  179.8876747 +1    13    12    11
  H     1.10845191 +1  106.5484921 +1  122.1350888 +1    14     2    15
  H     1.10795499 +1  107.9772704 +1  113.3025064 +1    14     2    27
  H     1.10759756 +1  112.7194742 +1  -29.2989450 +1    15    14     2
  H     1.10870707 +1  111.5523685 +1  118.8380219 +1    15    14    29
  H     1.09087249 +1  121.0887252 +1 -179.9140233 +1    17    16    18
  H     1.08833021 +1  119.8802660 +1  179.9694045 +1    18    17    19
  H     1.08885921 +1  119.9178677 +1 -179.8719318 +1    19    18    20
  H     1.08843526 +1  120.0608356 +1 -179.6877541 +1    20    19    18
  H     1.09101938 +1  121.0706632 +1   -0.2307527 +1    21    16     3