Accuracy

Re(VI)S3N3 (KEKMAO)   7459 Re(VI)S3N3 (KEKMAO)

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    #  Species Formula
  7449 Re(CO)6(+) (FUZJOZ)C6O6Re
  7450 Rhenium hexacarbonyl, cation (Geo)C6O6Re
  7451 Rhenium hexacarbonyl, cationC6O6Re
  7452 Rhenium(I) fluoride (Geo)FRe
  7453 Rhenium(I) fluorideFRe
  7454 Dimethyl rhenium fluorideC2H6FRe
  7455 Dimethyl rhenium fluoride (Geo)C2H6FRe
  7456 Re(CO)5FC5O5FRe
  7457 Re(CO)5F (Geo)C5O5FRe
  7458 Re(VI)S3N3 (KEKMAO) (Geo)C18H15N3S3Re
  7459 Re(VI)S3N3 (KEKMAO) C18H15N3S3Re
  7460 Re(VII)S3O3(+) (JEMMET) (Geo)C6H12O3S3Re
  7461 Re(VII)S3O3(+) (JEMMET)C6H12O3S3Re
  7462 Rhenium(I) chloride (Geo)ClRe
  7463 Rhenium(I) chlorideClRe
  7464 Dimethyl rhenium chlorideC2H6ClRe
  7465 Dimethyl rhenium chloride (Geo)C2H6ClRe
  7466 Re(III)(Cp)2Cl (JIPVAF) (Geo)C10H10ClRe
  7467 Re(III)(Cp)2Cl (JIPVAF)C10H10ClRe
  7468 Re(VII)N2O3Cl (FOJNEX) (Geo)C12H8N2O3ClRe
  7469 Re(VII)N2O3Cl (FOJNEX)C12H8N2O3ClRe


ΔHf: 149.6 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.
  
 UHF PM7
Re(VI)S3N3 (KEKMAO)
 H=149.6 HR=PW91D
 Re     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  S     2.15005399 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.98854100 +1   80.7359612 +1    0.0000000 +0     1     2     0
  S     2.37628540 +1   94.6543869 +1  -96.5154733 +1     1     2     3
  N     1.97357686 +1   99.4988483 +1 -172.4814147 +1     1     2     4
  N     1.99435275 +1  162.1158381 +1 -109.5771926 +1     1     2     5
  C     1.73755859 +1  108.9223361 +1    2.1471780 +1     2     1     3
  C     1.38281361 +1  128.5081685 +1  178.0228818 +1     7     2     1
  C     1.39705399 +1  118.7499489 +1  177.8111773 +1     8     7     2
  C     1.39451540 +1  120.4162974 +1   -0.0914273 +1     9     8     7
  C     1.39439596 +1  121.0100373 +1    0.2687223 +1    10     9     8
  C     1.41571557 +1  123.1147965 +1   -0.5453024 +1     3     1     2
  C     2.40298690 +1   91.4752360 +1  123.2351409 +1     5     1     2
  C     1.38821278 +1  151.7875593 +1  158.6791388 +1    13     5     1
  C     1.39525774 +1  119.5664243 +1    1.3474898 +1    14    13     5
  C     1.39477126 +1  120.3445936 +1    0.0393901 +1    15    14    13
  C     1.39286979 +1  120.5697183 +1   -0.3042938 +1    16    15    14
  C     1.41334855 +1  120.8605302 +1   12.0501093 +1     5     1    13
  C     1.75516386 +1   99.2776155 +1  171.9034570 +1     4     1     2
  C     1.38854902 +1  122.7356837 +1  172.0109599 +1    19     4     1
  C     1.39466769 +1  119.6880272 +1  177.1002046 +1    20    19     4
  C     1.39505216 +1  120.1711929 +1    0.1631547 +1    21    20    19
  C     1.39167986 +1  120.6631930 +1    0.2014681 +1    22    21    20
  C     1.40762009 +1  122.6810534 +1  -90.0660302 +1     6     1     2
  H     1.01996134 +1  123.9291566 +1 -177.0683736 +1     3     1    12
  H     1.01944849 +1  125.3038994 +1 -174.6831009 +1     5     1    18
  H     1.02019345 +1  124.0036528 +1 -176.2866741 +1     6     1    24
  H     1.09084030 +1  120.8204345 +1  179.8874131 +1     8     7     9
  H     1.08911311 +1  119.7067809 +1  179.8957193 +1     9     8    10
  H     1.09024085 +1  119.5361094 +1  179.7869513 +1    10     9    11
  H     1.08565695 +1  119.9882721 +1  179.6513871 +1    11    10     9
  H     1.09201073 +1  120.9015469 +1  179.7253843 +1    14    13    15
  H     1.08920358 +1  119.7931148 +1  179.7488990 +1    15    14    16
  H     1.09001012 +1  119.7028319 +1 -179.9953222 +1    16    15    17
  H     1.08596495 +1  120.1587382 +1  179.8999031 +1    17    16    15
  H     1.09202570 +1  120.8519545 +1 -179.9552908 +1    20    19    21
  H     1.08823245 +1  119.8979456 +1  179.9014382 +1    21    20    22
  H     1.09045618 +1  119.6652708 +1  179.7996383 +1    22    21    23
  H     1.08529005 +1  120.1319776 +1  179.3544910 +1    23    22    21
  S     1.75867493 +1   85.0320499 +1 -179.3894129 +1    13     5    14