Accuracy

Cu(II)2O10 (ACURCU02)   3692 Cu(II)2O10 (ACURCU02)

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    #  Species Formula
  3682 Cu(II)Cl2S2 (BOSMIF) (Geo)C6H14S2Cl2Cu
  3683 Cu(II)Cl2S2 (BOSMIF)C6H14S2Cl2Cu
  3684 Copper(II) trichloride, anionCl3Cu
  3685 Copper(II) trichloride, anion (Geo)Cl3Cu
  3686 Cu(II)Cl4(2-) (AGAWIO) (Geo)Cl4Cu
  3687 Cu(II)Cl4(2-) (AGAWIO)Cl4Cu
  3688 Copper(II) tetrachloride, dianion (Geo)Cl4Cu
  3689 Copper dimerCu2
  3690 Cu-Cu (Geo)Cu2
  3691 Cu(II)2O10 (ACURCU02) (Geo)C10H20N4O10Cu2
  3692 Cu(II)2O10 (ACURCU02) C10H20N4O10Cu2
  3693 Cu(II)2N2O2Cl2S2 (BICTAI) (Geo)C12H28N2O2S2Cl2Cu2
  3694 Cu(II)2N2O2Cl2S2 (BICTAI)C12H28N2O2S2Cl2Cu2
  3695 Cu(II)2Cl6(2-) (BPYCCU) (Geo)Cl6Cu2
  3696 Cu(II)2Cl6(2-) (BPYCCU)Cl6Cu2
  3697 Copper(I) chloride, trimer (Geo)Cl3Cu3
  3698 Cu3Cl3Cl3Cu3
  3699 Cyclo-tri-mu-thioacetamide-tris(chloro-copper(i)) (Geo)C6H12N3S3Cl3Cu3
  3700 Cyclo-tri-mu-(trimethylphosphine_sulfide)-tris(chlorocopper(i)) (TMPSCU10). (Geo)C9H27P3S3Cl3Cu3
  3701 tetrakis((mu-3-Chloro)-trimethylamino-copper) (Geo)C12H36N4Cl4Cu4
  3702 Zinc, dicationZn


ΔHf: -503.9 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.
  
 RELSCF=10 GNORM=5 PULAY PM7
Cu(II)2O10 (ACURCU02)
 H=-503.9 HR=PW91D
 Cu    -0.03834087 +1   0.54320875 +1  -0.35739564 +1
 Cu     2.55504915 +1  -0.62430666 +1   0.19469647 +1
  O    -2.22364840 +1   0.93079180 +1  -0.04575096 +1
  O     4.82637911 +1  -0.96075167 +1   0.24875723 +1
  O     0.21839284 +1   1.01190429 +1   1.59586185 +1
  O     2.09411208 +1  -0.10528776 +1   2.04809684 +1
  O     0.62741365 +1   0.07570830 +1  -2.22969232 +1
  O     2.46798360 +1  -1.04663004 +1  -1.65959819 +1
  O     1.84956666 +1   1.14371565 +1  -0.22362491 +1
  O     3.31007251 +1   2.24738345 +1  -1.46084901 +1
  O    -1.04982379 +1  -1.71122428 +1   1.44366519 +1
  O     0.60516482 +1  -1.12537390 +1   0.10016916 +1
  N    -4.09335234 +1  -0.06716522 +1   0.72572681 +1
  N    -2.35251566 +1   0.51770794 +1   2.22682732 +1
  N     7.02699754 +1  -0.56330310 +1  -0.15853671 +1
  N     5.34462003 +1   0.60906427 +1  -1.33453569 +1
  C    -2.83039105 +1   0.44510597 +1   0.92067838 +1
  C     5.67572892 +1  -0.32404750 +1  -0.38690863 +1
  C     1.20345181 +1   0.73619324 +1   2.32657688 +1
  C     1.25987255 +1   1.42368269 +1   3.65955507 +1
  C     1.50237465 +1  -0.79652555 +1  -2.43469559 +1
  C     1.43355585 +1  -1.58551238 +1  -3.70892067 +1
  C     2.18814648 +1   2.11941791 +1  -1.00159542 +1
  C     1.12649269 +1   3.15600337 +1  -1.25338999 +1
  C     0.07303540 +1  -1.89007715 +1   1.01652539 +1
  C     0.97522280 +1  -3.01260010 +1   1.43870033 +1
  H    -4.49672601 +1  -0.03533289 +1  -0.18869225 +1
  H    -4.66026554 +1  -0.39627597 +1   1.47276920 +1
  H    -1.38024028 +1   0.85364377 +1   2.28430100 +1
  H    -2.49508820 +1  -0.28353467 +1   2.82422188 +1
  H     7.72015364 +1  -0.25443398 +1  -0.80573474 +1
  H     7.27263460 +1  -1.35730454 +1   0.40243367 +1
  H     5.97670387 +1   1.32835104 +1  -1.61963912 +1
  H     4.35092917 +1   0.87527211 +1  -1.44005247 +1
  H     2.25329848 +1   1.85829579 +1   3.83314859 +1
  H     1.06810409 +1   0.71577636 +1   4.47413162 +1
  H     0.51669295 +1   2.23049849 +1   3.72394987 +1
  H     2.43537975 +1  -1.81362693 +1  -4.09400083 +1
  H     0.92322932 +1  -2.54109869 +1  -3.52930510 +1
  H     0.87243271 +1  -1.04663434 +1  -4.48278429 +1
  H     0.92502609 +1   3.22525575 +1  -2.33476602 +1
  H     0.17900976 +1   3.01745128 +1  -0.72574045 +1
  H     1.50371326 +1   4.14153601 +1  -0.93831004 +1
  H     1.59238496 +1  -3.38277369 +1   0.60814507 +1
  H     0.39120028 +1  -3.86328634 +1   1.81475304 +1
  H     1.63611070 +1  -2.68940641 +1   2.25881527 +1