PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
sc(ii)(nh3)6r
2811 Sc(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 SHIFT=80 PM7
Sc(II)(NH3)6
<Sc-N> GR=PW91D
Sc 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.42167800 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.45017974 +1 177.4780976 +1 0.0000000 +0 1 2 0
N 2.43265466 +1 89.1704795 +1 130.6976090 +1 1 3 2
N 2.42735144 +1 89.4602937 +1 139.5041256 +1 1 2 3
N 2.42764416 +1 89.0405337 +1 -90.2655676 +1 1 2 5
H 1.01578532 +1 112.0622647 +1 33.1380320 +1 6 1 2
H 1.01562973 +1 112.0596793 +1 -120.1605512 +1 6 1 7
H 1.01607487 +1 111.8441040 +1 67.4752381 +1 5 1 2
H 1.01565316 +1 111.9618507 +1 -120.0499244 +1 5 1 9
H 1.01589624 +1 111.7186200 +1 -55.2971599 +1 4 1 3
H 1.01595649 +1 111.8489034 +1 119.7898601 +1 4 1 11
H 1.01551136 +1 111.8772157 +1 -118.0561671 +1 3 1 2
H 1.01523861 +1 112.0666282 +1 -119.9217940 +1 3 1 13
H 1.01526092 +1 111.4743692 +1 6.4226829 +1 2 1 3
H 1.01467476 +1 112.1490991 +1 -120.0726885 +1 2 1 15
N 2.44144508 +1 89.3485278 +1 -90.9655189 +1 1 2 6
H 1.01578669 +1 112.2459369 +1 -178.4701771 +1 17 1 2
H 1.01524211 +1 112.0402798 +1 -120.1311890 +1 17 1 18
H 1.01503327 +1 111.9496693 +1 -120.2076460 +1 2 1 16
H 1.01525999 +1 111.7913980 +1 -120.0427100 +1 3 1 14
H 1.01585164 +1 112.1882289 +1 120.1468492 +1 4 1 12
H 1.01589906 +1 111.9405227 +1 -120.0096564 +1 5 1 10
H 1.01592669 +1 111.5437686 +1 -119.9312856 +1 6 1 8
H 1.01539940 +1 111.3470248 +1 -119.9097215 +1 17 1 19