PM7 Accuracy
Date:Mon Feb 11 04:20:05 2019
ta(ii)(nh3)6r
7281 Ta(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.
UHF SHIFT=80 CHARGE=2 UHF SYMMETRY PM7
Ta(II)(NH3)6
<Ta-N> GR=PW91D
Ta 0.00000000 +0 0.0000000 +0 0.0000000 +0 0 0 0
N 2.40213900 +1 0.0000000 +0 0.0000000 +0 1 0 0
N 2.40213900 +0 76.2307364 +1 0.0000000 +0 1 2 0
N 2.40213900 +0 113.8345442 +1 138.6155991 +1 1 3 2
N 2.40213900 +0 122.4242362 +1 140.7700553 +1 1 2 3
N 2.40213900 +0 80.2255764 +1 -62.7514515 +1 1 2 5
H 1.02498886 +1 112.9131619 +1 79.4772308 +1 6 1 2
H 1.02467275 +1 111.9108636 +1 -120.4303116 +1 6 1 7
H 1.02471304 +1 111.6011923 +1 103.9135053 +1 5 1 2
H 1.02498617 +1 112.8775888 +1 -120.1699005 +1 5 1 9
H 1.03220364 +1 102.3362735 +1 166.2755371 +1 4 1 5
H 1.03195829 +1 102.3509680 +1 110.8706784 +1 4 1 11
H 1.03228942 +1 102.1664990 +1 -83.4545806 +1 3 1 2
H 1.03183392 +1 102.5619963 +1 -110.8689848 +1 3 1 13
H 1.02608624 +1 110.9943943 +1 81.5329971 +1 2 1 3
H 1.02469621 +1 111.5872091 +1 -119.4370828 +1 2 1 15
N 2.40213900 +0 73.1603343 +1 129.0796838 +1 1 2 6
H 1.02617332 +1 110.5845296 +1 69.5827731 +1 17 1 2
H 1.02495423 +1 112.7077436 +1 -120.2443852 +1 17 1 18
H 1.02499862 +1 112.7618684 +1 -120.0408582 +1 2 1 16
H 1.02383388 +1 129.5930252 +1 -124.7960927 +1 3 1 14
H 1.02381180 +1 129.6262722 +1 124.5648570 +1 4 1 12
H 1.02605541 +1 110.8311493 +1 -120.5335081 +1 5 1 10
H 1.02629223 +1 110.4974919 +1 -119.2823368 +1 6 1 8
H 1.02455805 +1 111.9782559 +1 -120.2997390 +1 17 1 19