Accuracy

Cr(III)N2F2O2 (BUTDAV)   3190 Cr(III)N2F2O2 (BUTDAV)

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    #  Species Formula
  3180 Cr(III)O6 (KOXACR)C4H4O10Cr
  3181 Cr(III)O6 (KOXACR) (Geo)C4H4O10Cr
  3182 Cr(III)(ox)3 (Geo)C6O12Cr
  3183 Cr(III)O6 (AMOXCR)C6O12Cr
  3184 Cr(III)O6 (AMOXCR) (Geo)C6O12Cr
  3185 Chromium(I) fluorideFCr
  3186 Chromium(I) fluoride (Geo)FCr
  3187 Chromium difluorideF2Cr
  3188 Chromium(VI) difluoride dioxideO2F2Cr
  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)6F18P6Cr
  3200 Cr(II)S2P4(0) (JIYDOK) (Geo)C12H34P4S2Cr


ΔHf: -142.2 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 QUARTET PM7
Cr(III)N2F2O2 (BUTDAV)
 H=-142.2 HR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  F     1.73066552 +1    0.0000000 +0    0.0000000 +0     1     0     0
  O     2.10358192 +1   79.0801677 +1    0.0000000 +0     1     2     0
  N     2.11251014 +1   86.7477951 +1   94.6162662 +1     1     2     3
  C     1.50380680 +1  104.5548463 +1   87.4163130 +1     4     1     2
  H     0.97653417 +1  128.6743523 +1   -1.6077351 +1     3     1     2
  H     0.97457095 +1  124.2870351 +1 -170.7252998 +1     3     1     6
  H     1.03544238 +1  110.9343212 +1  118.9278815 +1     4     1     5
  H     1.03627179 +1  114.5685414 +1  120.7262814 +1     4     1     8
  H     1.12066940 +1  109.0815810 +1  -80.3592986 +1     5     4     1
  H     1.11705456 +1  111.2514351 +1 -116.8201204 +1     5     4    10
  F     1.73176107 +1  168.6121027 +1 -137.2591805 +1     1     2     4
  O     2.10307285 +1   92.4292646 +1  -84.8189911 +1     1     2     6
  N     2.11337912 +1  101.9105515 +1  -94.4244999 +1     1     2    13
  C     1.50363058 +1  104.6333795 +1 -100.1466872 +1    14     1     2
  H     0.97667356 +1  128.2189265 +1  170.2169264 +1    13     1     2
  H     0.97444710 +1  124.6308324 +1 -169.8805319 +1    13     1    16
  H     1.03546640 +1  110.7903220 +1  118.9334438 +1    14     1    15
  H     1.03628053 +1  114.6348711 +1  120.6317780 +1    14     1    18
  H     1.12061650 +1  109.0782920 +1  -80.8021692 +1    15    14     1
  H     1.11711602 +1  111.2616716 +1 -116.7933263 +1    15    14    20