PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
v(ii)(nh3)6r
3023 V(II)(NH3)6 (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 UHF QUARTET PM7
V(II)(NH3)6
<V-N> GR=PW91D
V 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.26795700 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.46220906 +1 76.1521342 +1 0.0000000 +0 1 2 0
N 2.43061681 +1 99.5068454 +1 -177.8073871 +1 1 3 2
N 2.43802593 +1 108.4571586 +1 178.8845061 +1 1 2 3
N 2.46259892 +1 76.6450262 +1 -99.1241023 +1 1 2 5
H 1.01790064 +1 113.6540035 +1 61.8338400 +1 6 1 2
H 1.01707112 +1 121.4921047 +1 -129.7633400 +1 6 1 7
H 1.02060755 +1 104.3359091 +1 -0.0008008 +1 5 1 2
H 1.01901120 +1 108.8691161 +1 -113.5370242 +1 5 1 9
H 1.01936296 +1 108.7816794 +1 -29.5246467 +1 4 1 3
H 1.01995967 +1 105.3527107 +1 114.0447548 +1 4 1 11
H 1.01930563 +1 105.3480416 +1 -96.3140012 +1 3 1 2
H 1.01858323 +1 106.4805834 +1 -113.0215128 +1 3 1 13
H 1.02430118 +1 115.6446710 +1 44.6533556 +1 2 1 3
H 1.02342468 +1 122.0729714 +1 -131.6386547 +1 2 1 15
N 2.43580270 +1 106.7227440 +1 178.8802095 +1 1 2 6
H 1.01757307 +1 120.8927970 +1 169.9729383 +1 17 1 2
H 1.02279115 +1 99.1521609 +1 -115.5929542 +1 17 1 18
H 1.03148105 +1 99.1353872 +1 -115.5833218 +1 2 1 16
H 1.01709889 +1 123.9382910 +1 -123.9819430 +1 3 1 14
H 1.01788706 +1 121.7720963 +1 121.2552889 +1 4 1 12
H 1.01759561 +1 122.6147683 +1 -125.4454193 +1 5 1 10
H 1.02018183 +1 100.4381324 +1 -116.9258556 +1 6 1 8
H 1.01834570 +1 115.4999008 +1 -113.3401419 +1 17 1 19