Accuracy

(cp)2cr2(no)4   3221 (Cp)2Cr2(NO)4

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    #  Species Formula
  3211 Chromium(VI) dichloride dioxideO2Cl2Cr
  3212 Chromium(VI) dichloride dioxide (Geo)O2Cl2Cr
  3213 CrN3Cl3 (AMZCCR) (Geo)C4H13N3Cl3Cr
  3214 CrN3Cl3 (AMZCCR)C4H13N3Cl3Cr
  3215 Cr(II)Cl4 (BAHVIP)Cl4Cr
  3216 Cr(II)Cl4 (BAHVIP) (Geo)Cl4Cr
  3217 KCrO4(-)O4KCr
  3218 Chromium, dimerCr2
  3219 Chromium, dimer (Geo)Cr2
  3220 Cr2(Cp)2(NO)3(NH2) (Geo)C10H12N4O3Cr2
  3221 (Cp)2Cr2(NO)4 C10H10N4O4Cr2
  3222 (Cp)2Cr2(NO)4 (Geo)C10H10N4O4Cr2
  3223 Tetrakis(mu-(6-methyl-2(1H)-pyridinato) dichromiumC24H24N4O4Cr2
  3224 Dichromate ion (Geo)O7Cr2
  3225 Chromium diacetate, dimerC8H12O8Cr2
  3226 Cr2(CO)10 dianion (Geo)C10O10Cr2
  3227 Cr2(CO)10 dianionC10O10Cr2
  3228 Cr(II)2O10(0) (ACETCR) (Geo)C12H20O12Cr2
  3229 Cr(III)2Cl9 (ZEBRON) (Geo)Cl9Cr2
  3230 Trichromate ion (Geo)O10Cr3
  3231 Manganese, cationMn


ΔHf: -29.0 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 PULAY PM7
(Cp)2Cr2(NO)4
 H=-29.0 HR=PW91D
 Cr     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.31188920 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     1.71071110 +1   93.1906428 +1    0.0000000 +0     1     2     0
  O     1.20721029 +1   93.6262174 +1   82.9277139 +1     2     1     3
 Cr     1.79809866 +1   94.9007238 +1 -178.8626781 +1     2     1     4
  N     1.71093269 +1   95.3499961 +1  -91.9978782 +1     5     2     1
  C     2.36577962 +1   95.3874151 +1 -117.0624285 +1     1     2     3
  C     1.41163965 +1   70.9642668 +1  148.6890268 +1     7     1     2
  N     1.79751788 +1   85.0169157 +1 -147.8286194 +1     1     2     7
  C     1.45132254 +1  108.0422434 +1   59.9985612 +1     8     7     1
  C     1.44752142 +1  107.0860669 +1    5.8423333 +1    10     8     7
  C     1.45288746 +1   72.7294595 +1  116.9924799 +1     7     1     8
  O     1.19298413 +1  176.2852224 +1 -114.9262518 +1     6     5     2
  O     1.20750835 +1  171.6215926 +1  175.8549220 +1     9     1     2
  H     1.07907329 +1  128.9332604 +1  120.6700920 +1     7     1    12
  O     1.19285565 +1  176.5692944 +1 -115.7821208 +1     3     1     2
  H     1.07986314 +1  125.0581516 +1  170.0489210 +1    11    10     8
  H     1.07971974 +1  126.7970198 +1  174.9000405 +1     8     7    10
  H     1.07867771 +1  125.1983793 +1  163.7634698 +1    10     8    11
  C     2.36802108 +1  147.4198251 +1 -174.9628684 +1     5     2     6
  C     1.45242279 +1   72.6663810 +1    5.7046648 +1    20     5     2
  C     1.41254337 +1  108.0121300 +1   62.4920768 +1    21    20     5
  C     1.44719390 +1  108.2492258 +1   -3.7102726 +1    22    21    20
  C     1.41162810 +1   70.8952970 +1  117.1030066 +1    20     5    21
  H     1.07905604 +1  128.9421913 +1  122.2647868 +1    20     5    24
  H     1.07876665 +1  125.5253839 +1  169.6352500 +1    23    22    21
  H     1.07766555 +1  124.6371044 +1  171.6258803 +1    21    20    22
  H     1.08001103 +1  126.5263644 +1  175.7533248 +1    22    21    23
  H     1.07956849 +1  126.8051465 +1  125.1700596 +1    24    20     5
  H     1.07779627 +1  124.6081068 +1  125.8912254 +1    12     7     1