Accuracy

Tc(V)N2S2O2(plus) (SOXMIB)   4959 Tc(V)N2S2O2(+) (SOXMIB)

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    #  Species Formula
  4949 Technetium(I) fluoride (Geo)FTc
  4950 Technetium(III) oxide fluoride (Geo)OFTc
  4951 Technetium(III) oxide fluorideOFTc
  4952 Tc(CO)5FC5O5FTc
  4953 Tc(CO)5F (Geo)C5O5FTc
  4954 Technetium(III) trifluoride (Geo)F3Tc
  4955 Technetium(III) trifluorideF3Tc
  4956 Tc(V)C4NO(2-) (PAFHAF) (Geo)C5N5OSTc
  4957 Tc(V)C4NO(2-) (PAFHAF)C5N5OSTc
  4958 Tc(V)N2S2O2(+) (SOXMIB) (Geo)C12H26N2O2S2Tc
  4959 Tc(V)N2S2O2(+) (SOXMIB) C12H26N2O2S2Tc
  4960 Tc(V)S2O3(-) (ASMETE) (Geo)C4H8O3S2Tc
  4961 Tc(V)S2O3(-) (ASMETE)C4H8O3S2Tc
  4962 Tc(VI)S3N3 (BUMCER) (Geo)C18H15N3S3Tc
  4963 Tc(VI)S3N3 (BUMCER)C18H15N3S3Tc
  4964 Tc(V)S4O(-) (PATXTC) (Geo)C4H8OS4Tc
  4965 Tc(V)S4O(-) (PATXTC)C4H8OS4Tc
  4966 Tc(V)S4O(-) (BATMTC) (Geo)C4H8O3S4Tc
  4967 Tc(V)S4O(-) (BATMTC)C4H8O3S4Tc
  4968 Technetium(I) chloride (Geo)ClTc
  4969 Technetium(I) chlorideClTc


ΔHf: 78.6 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.
  
 CHARGE=1 UHF PM7
Tc(V)N2S2O2(+) (SOXMIB)
 H=78.6 HR=PW91D
 Tc     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.28437162 +1    0.0000000 +0    0.0000000 +0     1     0     0
  S     2.27008971 +1   98.6658066 +1    0.0000000 +0     1     2     0
  N     2.01312513 +1   84.0699815 +1 -179.7132212 +1     1     2     3
  O     1.64141079 +1  110.7109661 +1  -82.9851396 +1     1     2     4
  O     3.83893141 +1  102.9127862 +1   62.4516878 +1     4     1     2
  C     1.87015956 +1  102.8912698 +1 -127.5578345 +1     2     1     3
  C     1.51850169 +1  106.9618233 +1  172.9590712 +1     7     2     1
  C     1.52467948 +1  110.7884686 +1  120.7874714 +1     7     2     8
  C     1.45272144 +1  122.7356150 +1 -131.4533086 +1     4     1     6
  C     1.52677595 +1  114.0406034 +1 -161.5852364 +1    10     4     1
  C     1.42432989 +1  115.1501409 +1  176.5406246 +1     4     1    10
  C     1.54923163 +1  109.7598504 +1    4.9272255 +1    12     4     1
  C     2.51051784 +1  143.0050213 +1  -15.8282904 +1    13    12     4
  C     1.53033006 +1   82.3962743 +1 -162.1478654 +1    14    13    12
  C     1.54381449 +1  124.3567449 +1  108.2967888 +1    14    13    15
  C     1.52537124 +1  114.2017692 +1  115.2885874 +1    16    14    13
  C     1.52057103 +1  111.8481812 +1   85.2832086 +1    17    16    14
  H     1.12094351 +1  107.8161656 +1  121.6873744 +1     7     2     9
  H     1.09858315 +1  113.5309729 +1   63.8463353 +1     8     7     2
  H     1.10327027 +1  112.5994083 +1 -121.5564564 +1     8     7    20
  H     1.10193020 +1  111.1645688 +1 -118.3129079 +1     8     7    21
  H     1.10966665 +1  111.4089139 +1  -57.3294576 +1     9     7     2
  H     1.11644377 +1  108.6746722 +1 -114.0134989 +1     9     7    23
  H     1.14341057 +1  107.3467391 +1  119.7767913 +1    10     4    11
  H     1.09662067 +1  113.4142629 +1  -66.6430368 +1    11    10     4
  H     1.09919684 +1  112.2954137 +1  123.0649979 +1    11    10    26
  H     1.10355261 +1  110.7840823 +1  117.7149230 +1    11    10    27
  H     1.13607454 +1  110.2934058 +1 -121.4190651 +1    12     4    13
  H     1.12140340 +1  112.5356697 +1 -114.7138021 +1    12     4    29
  H     1.12335881 +1  108.2789281 +1 -113.2686507 +1    13    12    14
  H     1.11579908 +1  110.1888679 +1 -116.6864962 +1    13    12    31
  H     1.13160460 +1  117.0825111 +1  146.5300049 +1    14    13    16
  H     1.09686351 +1  113.0713319 +1   67.0168979 +1    15    14    13
  H     1.10233636 +1  110.3448346 +1  118.8953268 +1    15    14    34
  H     1.09662898 +1  112.8161919 +1  117.7412247 +1    15    14    35
  H     1.10852974 +1  110.9471152 +1 -127.5162318 +1    16    14    17
  H     1.11629812 +1  108.7212648 +1 -111.5574680 +1    16    14    37
  H     1.12140552 +1  109.7212519 +1  121.4396760 +1    17    16    18
  H     1.10102979 +1  111.0594456 +1   62.5917196 +1    18    17    16
  H     1.09784508 +1  113.3005383 +1 -120.2433055 +1    18    17    40
  H     1.10245295 +1  112.7079183 +1 -121.4263428 +1    18    17    41
  H     0.95967409 +1  100.5557346 +1  -52.3170329 +1     6     4     1
  H     0.96081823 +1  149.5204456 +1 -147.7184464 +1     6     4    43
  N     1.47349232 +1  111.1163381 +1 -122.2584408 +1    13    12    32