Accuracy

cr(ii)(nh3)6   3139 Cr(II)(NH3)6

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    #  Species Formula
  3129 V2Cl6Cl6V2
  3130 V2Cl6 (Geo)Cl6V2
  3131 V(IV)2Cl9(-) (DOTPAD) (Geo)Cl9V2
  3132 V(IV)2Cl9(-) (DOTPAD)Cl9V2
  3133 Chromium, cationCr
  3134 Chromium, atomCr
  3135 Chromium, anionCr
  3136 Cr(III)C6(3-) (MCRLDX) (Geo)C6H18Cr
  3137 Bicyclopentadienyl chromiumC10H10Cr
  3138 Dibenzene chromiumC12H12Cr
  3139 Cr(II)(NH3)6 H18N6Cr
  3140 Cr(II)(NH3)6 (Geo)H18N6Cr
  3141 Cr(III)N6 (SUKFEJ) (Geo)C12H30N6Cr
  3142 Cr(III)N6(3+) (SUKFEJ)C12H30N6Cr
  3143 Cr(III)N6(0) (BGUCRM) (Geo)C6H18N15Cr
  3144 Dimethyl chromium(VI) dioxide (Geo)C2H6O2Cr
  3145 Chromium(VI) trioxideO3Cr
  3146 Chromium(VI) trioxide (Geo)O3Cr
  3147 Chromium(V) trioxide, anionO3Cr
  3148 Cyclobutadiene chromium tricarbonyl (Geo)C8H5O3Cr
  3149 (C6H6)Cr(CO)3 (Geo)C9H6O3Cr


ΔHf: 279.1 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=2 UHF SHIFT=80 PM7
Cr(II)(NH3)6
 H=279.1 HR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.25033045 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.25251848 +1   90.4403988 +1    0.0000000 +0     1     2     0
  N     2.25078791 +1   89.5498972 +1 -179.9142176 +1     1     3     2
  N     2.25309873 +1   89.4314013 +1 -179.9070365 +1     1     2     3
  N     2.22756933 +1   96.1417736 +1  -92.3685334 +1     1     2     5
  H     1.02365406 +1  112.3729393 +1   99.9674348 +1     6     1     2
  H     1.02444444 +1  110.3026931 +1 -117.4297352 +1     6     1     7
  H     1.02146797 +1  113.1557784 +1   14.1318308 +1     5     1     2
  H     1.02207194 +1  110.9504445 +1 -118.3097576 +1     5     1     9
  H     1.02124630 +1  114.0827939 +1 -174.5468998 +1     4     1     5
  H     1.02048304 +1  116.9487713 +1  123.9304793 +1     4     1    11
  H     1.02211366 +1  111.2468339 +1  -75.5950007 +1     3     1     2
  H     1.02151520 +1  112.7734554 +1 -118.2663513 +1     3     1    13
  H     1.02071624 +1  116.9483235 +1   51.1821882 +1     2     1     3
  H     1.02352275 +1  108.2945828 +1 -119.1326405 +1     2     1    15
  N     2.22835289 +1   83.8837610 +1  179.7777232 +1     1     2     6
  H     1.02449268 +1  110.5134198 +1 -161.7365791 +1    17     1     2
  H     1.02372047 +1  112.1970456 +1 -117.4403268 +1    17     1    18
  H     1.02124251 +1  114.0137930 +1 -117.0800431 +1     2     1    16
  H     1.02066649 +1  115.4074695 +1 -121.5268888 +1     3     1    14
  H     1.02358988 +1  108.2222060 +1  119.0300448 +1     4     1    12
  H     1.02056255 +1  115.3289586 +1 -119.9721153 +1     5     1    10
  H     1.02273086 +1  116.7590943 +1 -120.5141714 +1     6     1     8
  H     1.02259579 +1  116.6971553 +1 -121.9890570 +1    17     1    19