Accuracy

cr(pf3)6   3199 Cr(PF3)6

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    #  Species Formula
  3189 Chromium dioxide difluoride (Geo)O2F2Cr
  3190 Cr(III)N2F2O2 (BUTDAV)C2H12N2O2F2Cr
  3191 Cr(III)N2F2O2 (BUTDAV) (Geo)C2H12N2O2F2Cr
  3192 CrF4N2 (DIYFEW) (Geo)C2H8N2F4Cr
  3193 CrF5, anionF5Cr
  3194 Cr(III)F5O(2-) (YASHAB) (Geo)H2OF5Cr
  3195 Cr(III)F5OH2OF5Cr
  3196 Chromium(IV) hexafluoride (Geo)F6Cr
  3197 Chromium(III) hexafluorideF6Cr
  3198 NaCrO4(-)O4NaCr
  3199 Cr(PF3)6 F18P6Cr
  3200 Cr(II)S2P4(0) (JIYDOK) (Geo)C12H34P4S2Cr
  3201 Cr(II)S4 (CUWLIP)C4H8S4Cr
  3202 Cr(II)S4(2-) (CUWLIP) (Geo)C4H8S4Cr
  3203 Chromium(I) chlorideClCr
  3204 Chromium(I) chloride (Geo)ClCr
  3205 Cr(CO)4ClMe (CATYOL)C6H3O4ClCr
  3206 Cr(CO)4ClMe (CATYOL) (Geo)C6H3O4ClCr
  3207 Chromium dichlorideCl2Cr
  3208 CrCpCl2O (AFEHIC)C10H15OCl2Cr
  3209 CrCpCl2O (AFEHIC) (Geo)C10H15OCl2Cr


ΔHf:-1430.9 kcal/mol,     REF: NIST Chemistry WebBook, NIST Standard Reference Database, No. 69; W. G. Mallard, P. J. Linstrom, Eds., National Institute of Standards and Technology, Gaithersberg, http://webbook.nist.gov/chemistry.
  
 PULAY RELSCF=100 SHIFT=1 SYMMETRY PM7
Cr(PF3)6
 H=-1430.9 HR=NIST
 
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  P     2.25809982 +1    0.0000000 +0    0.0000000 +0     1     0     0
  P     2.25809982 +0   90.0000000 +0    0.0000000 +0     1     2     0
  P     2.25809982 +0   90.0000000 +0  180.0000000 +0     1     2     3
  P     2.25809982 +0  180.0000000 +0  180.0000000 +0     1     2     3
  P     2.25809982 +0   90.0000000 +0  -90.0000000 +0     1     2     3
  P     2.25809982 +0   90.0000000 +0   90.0000000 +0     1     2     3
  F     1.56133386 +1  123.4695835 +1  168.5233280 +1     2     1     3
  F     1.56133386 +0  123.4695835 +0   48.5939890 +1     2     1     3
  F     1.56133386 +0  123.4695835 +0  -71.0710115 +1     2     1     3
  F     1.56133386 +0  123.4695835 +0  168.8419915 +1     3     1     2
  F     1.56133386 +0  123.4695835 +0   48.9139933 +1     3     1     2
  F     1.56133386 +0  123.4695835 +0  -70.7506543 +1     3     1     2
  F     1.56133386 +0  123.4695835 +0 -160.8116127 +1     4     1     2
  F     1.56133386 +0  123.4695835 +0   78.7709996 +1     4     1     2
  F     1.56133386 +0  123.4695835 +0  -41.1635767 +1     4     1     2
  F     1.56133386 +0  123.4695835 +0 -160.9817687 +1     5     1     3
  F     1.56133386 +0  123.4695835 +0   78.6121028 +1     5     1     3
  F     1.56133386 +0  123.4695835 +0  -41.3184750 +1     5     1     3
  F     1.56133386 +0  123.4695835 +0 -131.0324221 +1     6     1     2
  F     1.56133386 +0  123.4695835 +0  109.3147289 +1     6     1     2
  F     1.56133386 +0  123.4695835 +0  -11.1024216 +1     6     1     2
  F     1.56133386 +0  123.4695835 +0  139.0946149 +1     7     1     2
  F     1.56133386 +0  123.4695835 +0   19.4431758 +1     7     1     2
  F     1.56133386 +0  123.4695835 +0 -100.9759750 +1     7     1     2
 
   2  1    3    4    5    6    7
   8  1    9   10   11   12   13   14   15   16   17   18
   8  1   19   20   21   22   23   24   25
   8  2    9   10   11   12   13   14   15   16   17   18
   8  2   19   20   21   22   23   24   25