PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
cu(ii)(nh3)4r
3618 Cu(II)(NH3)4 (Geo)
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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 RELSCF=50 UHF SYMMETRY PM7
Cu(II)(NH3)4
<Cu-N> GR=PW91D
Cu 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.09704600 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.09704600 +0 112.2766228 +1 0.0000000 +0 1 2 0
N 2.09704600 +0 110.0050000 +1 -117.7426020 +1 1 2 3
N 2.09704600 +0 108.9153639 +1 118.3228156 +1 1 4 2
H 1.02673791 +1 114.3555220 +1 77.5006137 +1 2 1 3
H 1.02693058 +1 114.6036493 +1 -120.0765528 +1 2 1 6
H 1.02667448 +1 114.2611126 +1 81.1759974 +1 5 1 4
H 1.02614837 +1 114.9077948 +1 -120.2467866 +1 5 1 8
H 1.02700412 +1 114.1311383 +1 78.7556442 +1 3 1 2
H 1.02631027 +1 114.7117049 +1 119.9538135 +1 3 1 10
H 1.02602767 +1 114.8340669 +1 164.6097217 +1 4 1 2
H 1.02656994 +1 114.0003998 +1 -120.0348787 +1 4 1 12
H 1.02684428 +1 114.3596540 +1 -120.1030965 +1 2 1 7
H 1.02681459 +1 114.4470478 +1 120.2598918 +1 3 1 11
H 1.02639244 +1 114.3764655 +1 -119.6439473 +1 4 1 13
H 1.02669090 +1 114.0736287 +1 -120.1463471 +1 5 1 9