Accuracy

Rh(III)C3N2S (KIJSAX)   5134 Rh(III)C3N2S (KIJSAX)

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    #  Species Formula
  5124 Rhodium(III) hexaquo (Geo)H12O6Rh
  5125 Rh(II)(H2O)6H12O6Rh
  5126 Rh(II)(H2O)6 (Geo)H12O6Rh
  5127 Rh(III)O6(3-) (CAZCIP) (Geo)C6O12Rh
  5128 Rhodium(I) fluoride (Geo)FRh
  5129 Rhodium(I) fluorideFRh
  5130 Rh(III)P3C3 (KIJSEB) (Geo)C12H36P3Rh
  5131 Rh(III)P3C3 (TOXBEN) (Geo)C14H36P3Rh
  5132 Rhodium sulfideSRh
  5133 Rhodium sulfide (Geo)SRh
  5134 Rh(III)C3N2S (KIJSAX) C13H33N2SRh
  5135 Rh(III)N3S3(3+) (SCRHCL) (Geo)C3H15N9S3Rh
  5136 Rh(III)N3S3(3+) (SCRHCL)C3H15N9S3Rh
  5137 Rhodium(i) chloride (Geo)ClRh
  5138 Rhodium(i) chlorideClRh
  5139 Rh(I)C8Cl (DBURHC10) (Geo)C8H12ClRh
  5140 Rh(I)C8Cl (DBURHC10)C8H12ClRh
  5141 Methyl rhodium(III) chloride hydroxide (Geo)CH4OClRh
  5142 RhC2NCl (CAWZUV) (Geo)C5H4N2O2ClRh
  5143 RhC2NCl (CAWZUV)C5H4N2O2ClRh
  5144 Rh(III)N4Cl2(+) (DEYMUP) (Geo)C4H16N4Cl2Rh


ΔHf: 40.0 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
Rh(III)C3N2S (KIJSAX)
 H=40.0 HR=PW91D
 Rh     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     3.98819292 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     4.09576081 +1   54.7611363 +1    0.0000000 +0     1     2     0
  S     6.61320019 +1   44.5953445 +1  -80.7737952 +1     1     2     3
  C     1.99922069 +1  144.1928836 +1  134.0291457 +1     1     2     4
  C     1.99881656 +1  117.2226255 +1  149.7706404 +1     1     2     5
  C     2.00139488 +1   94.8719659 +1 -100.8138758 +1     1     6     2
  C     1.47917598 +1   67.5995201 +1   26.3679462 +1     2     1     3
  C     1.48358646 +1   57.3377405 +1   26.5910272 +1     3     1     2
  C     1.47438831 +1   68.5087947 +1  126.4054650 +1     2     1     8
  C     1.47580286 +1  179.7078791 +1 -151.0529493 +1     2     1    10
  C     1.47998875 +1  168.0960981 +1   -6.9793612 +1     3     1     9
  C     1.47881601 +1   77.5483879 +1  132.1085753 +1     3     1    12
  C     1.84140550 +1  179.9962070 +1 -157.7141487 +1     4     1     2
  C     1.84144540 +1   84.7526688 +1 -131.9103803 +1     4     1    14
  C     1.52706067 +1  106.5340220 +1 -141.9587071 +1    14     4     1
  C     1.53953137 +1  108.8256771 +1   30.4476194 +1    16    14     4
  H     1.08404314 +1  108.9851658 +1 -171.3374722 +1     5     1     2
  H     1.09146740 +1  103.0749269 +1 -120.5603268 +1     5     1    18
  H     1.08918185 +1  104.6377368 +1 -118.0016644 +1     5     1    19
  H     1.08413278 +1  108.8753810 +1  135.7229070 +1     6     1     2
  H     1.09140218 +1  103.2493088 +1 -120.4263837 +1     6     1    21
  H     1.08926932 +1  104.5851948 +1 -118.0056381 +1     6     1    22
  H     1.08898410 +1  105.0407946 +1   50.4952850 +1     7     1     6
  H     1.09626120 +1  102.8675738 +1  118.0928094 +1     7     1    24
  H     1.08392173 +1  108.6058290 +1  120.2023360 +1     7     1    25
  H     1.11267051 +1  111.9125030 +1   47.1028905 +1     8     2     1
  H     1.10647427 +1  113.2307489 +1  120.3695604 +1     8     2    27
  H     1.11754301 +1  111.0717450 +1   31.3528094 +1     9     3     1
  H     1.10772320 +1  113.6937476 +1  119.1749802 +1     9     3    29
  H     1.10124238 +1  109.2016015 +1  122.6764448 +1    10     2     1
  H     1.09964307 +1  114.7072280 +1  122.6049265 +1    10     2    31
  H     1.11156266 +1  108.0684035 +1  121.4005111 +1    10     2    32
  H     1.10254911 +1  108.7001905 +1 -148.6242883 +1    11     2     1
  H     1.10045339 +1  114.5425107 +1 -121.3545602 +1    11     2    34
  H     1.10175820 +1  108.9452592 +1 -122.0387475 +1    11     2    35
  H     1.10179386 +1  108.8874072 +1 -167.7802825 +1    12     3     1
  H     1.10188167 +1  109.0189850 +1  116.8886305 +1    12     3    37
  H     1.09968391 +1  114.4855320 +1  121.4833178 +1    12     3    38
  H     1.10125086 +1  109.1461426 +1  129.3742125 +1    13     3     1
  H     1.10591222 +1  108.5348178 +1 -117.1394261 +1    13     3    40
  H     1.09984380 +1  114.4641585 +1 -120.9207300 +1    13     3    41
  H     1.10243575 +1  109.2825857 +1  120.8912762 +1    14     4    16
  H     1.10137896 +1  109.6518500 +1  117.3504352 +1    14     4    43
  H     1.10344243 +1  109.6520762 +1   45.1321649 +1    15     4     1
  H     1.10348018 +1  109.3298330 +1 -117.2196315 +1    15     4    45
  H     1.10493860 +1  110.9801302 +1  122.0786022 +1    16    14    17
  H     1.10760188 +1  110.6665290 +1  116.8784052 +1    16    14    47
  H     1.10751806 +1  110.0788700 +1   79.7219143 +1    17    16    14
  H     1.10528287 +1  110.6437942 +1  116.4558481 +1    17    16    49