Accuracy

cu(ii)(nh3)6r   3619 Cu(II)(NH3)6 (Geo)

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    #  Species Formula
  3609 Ni3(Cp)3(CO)3 (Geo)C17H15O2Ni3
  3610 Copper (+)Cu
  3611 Copper, atomCu
  3612 Copper HydrideHCu
  3613 Cu-CH3 (Geo)CH3Cu
  3614 Cu(+) - NH3 (Geo)H3NCu
  3615 Cu(+) - CH2NH (Geo)CH3NCu
  3616 Cu(+) - CH3NH2 (Geo)CH5NCu
  3617 Cu(II)(NH3)4 (Geo)H12N4Cu
  3618 Cu(II)N4(2+) (ABUCUP) (Geo)C8H24N4Cu
  3619 Cu(II)(NH3)6 (Geo) H18N6Cu
  3620 Cu(II)(en)3 (Geo)C6H24N6Cu
  3621 Copper phthalocyanine (Geo)C32H16N8Cu
  3622 Cu-O (Geo)OCu
  3623 Cu(+) - H2O (Geo)H2OCu
  3624 Cu(+) - CH2O (Geo)CH2OCu
  3625 Cu(+) - CH3OH (Geo)CH4OCu
  3626 Copper (OH)2(H2O) (Geo)H4O3Cu
  3627 Cu(I)(H2O)4 (Geo)H8O4Cu
  3628 Cu(Acac)2C10H14O4Cu
  3629 Cu(II)O4 (ACACCU) (Geo)C10H14O4Cu


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
Cu(II)(NH3)6
 <Cu-N> GR=PW91D
 Cu     0.00000000 +0    0.0000000 +0    0.0000000 +0     0     0     0
  N     2.36722000 +1    0.0000000 +0    0.0000000 +0     1     0     0
  N     2.16253870 +1   89.4444828 +1    0.0000000 +0     1     2     0
  N     2.16199254 +1   90.1335098 +1  178.0033615 +1     1     3     2
  N     2.16074544 +1   89.8081216 +1  178.2762138 +1     1     2     3
  N     2.15492603 +1   87.8954265 +1  -89.0029485 +1     1     2     5
  H     1.01817335 +1  112.9006273 +1   55.2651959 +1     6     1     2
  H     1.01812518 +1  113.0186505 +1 -119.3205911 +1     6     1     7
  H     1.01727269 +1  113.0206649 +1   -9.6565579 +1     5     1     2
  H     1.01785742 +1  113.0790858 +1 -119.6487666 +1     5     1     9
  H     1.01832763 +1  113.2773498 +1 -118.9842610 +1     4     1     6
  H     1.01780300 +1  113.9655088 +1  120.1327188 +1     4     1    11
  H     1.01736450 +1  113.7661791 +1 -102.2025044 +1     3     1     2
  H     1.01783949 +1  113.1797901 +1 -120.1287923 +1     3     1    13
  H     1.01394758 +1  112.6878861 +1   31.3770831 +1     2     1     3
  H     1.01383986 +1  113.2344340 +1 -120.1311856 +1     2     1    15
  N     2.15154473 +1   86.0878290 +1  179.7400227 +1     1     2     6
  H     1.01777994 +1  114.1513363 +1  174.6551360 +1    17     1     2
  H     1.01804989 +1  112.9822357 +1 -120.3756151 +1    17     1    18
  H     1.01392021 +1  112.8317827 +1 -120.2573502 +1     2     1    16
  H     1.01763237 +1  113.1498799 +1 -119.7281699 +1     3     1    14
  H     1.01843345 +1  113.2067491 +1  120.0642623 +1     4     1    12
  H     1.01738798 +1  113.9317444 +1 -120.0677249 +1     5     1    10
  H     1.01746360 +1  114.3717700 +1 -120.3881424 +1     6     1     8
  H     1.01806240 +1  113.1268432 +1 -119.1892403 +1    17     1    19